Metabolite N-Hydroxyaniline

Name

N-Hydroxyaniline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CAS number

Not Available

Weight

Average: 109.1259
Monoisotopic: 109.052763851

Chemical Formula

C₆H₇NO

InChI Key

CKRZKMFTZCFYGB-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H

IUPAC Name

N-phenylhydroxylamine

SMILES

[H]N(O)C1=C([H])C([H])=C([H])C([H])=C1[H]

Reactions

Aniline

N-Hydroxyaniline

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-080faafd312a5de48d8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-dd2f6b5a9f2b7c388557
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-3900000000-18b5d5b6ca2edefb2e1c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-6f4e42ab96af7874ac64
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-9000000000-ffae7b62ee264d72c19c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-859e142d6a3b6307f435

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	116.7525819	predicted	DarkChem Lite v0.1.0
[M-H]-	118.91239	predicted	DeepCCS 1.0 (2019)
[M+H]+	117.8879819	predicted	DarkChem Lite v0.1.0
[M+H]+	121.41934	predicted	DeepCCS 1.0 (2019)
[M+Na]+	116.8612819	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.82358	predicted	DeepCCS 1.0 (2019)

External Links

KEGG Compound: C02720
ChemSpider: 7237
BindingDB: 50082143
ChEBI: 28902
ChEMBL: CHEMBL320474
ZINC: ZINC000000901466

Predicted Properties

Property	Value	Source
Water Solubility	41.1 mg/mL	ALOGPS
logP	1.06	ALOGPS
logP	1.48	Chemaxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	15.03	Chemaxon
pKa (Strongest Basic)	5.22	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	32.26 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	33.05 m³·mol^-1	Chemaxon
Polarizability	11.28 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon