Metabolite 2-(4-hydroxyphenyl)acetaldehyde

Name

2-(4-hydroxyphenyl)acetaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HDJ7B4KB3X

CAS number

Not Available

Weight

Average: 136.1479
Monoisotopic: 136.0524295

Chemical Formula

C₈H₈O₂

InChI Key

IPRPPFIAVHPVJH-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

IUPAC Name

2-(4-hydroxyphenyl)acetaldehyde

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4r-5900000000-dee6bd2327885b9b9c35
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066u-6900000000-39323dff22b562a5aca8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-3900000000-d835c89c8b44444ea7f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-6900000000-17e049624531b77ec2ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-9200000000-db8c9b7946d675d4ff55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-9200000000-d6ac8c1e0cd9f8c59199
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9300000000-0883e9f63c6aafea9fcc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	129.562447	predicted	DarkChem Lite v0.1.0
[M-H]-	129.724747	predicted	DarkChem Lite v0.1.0
[M-H]-	129.726647	predicted	DarkChem Lite v0.1.0
[M-H]-	123.36162	predicted	DeepCCS 1.0 (2019)
[M+H]+	130.762847	predicted	DarkChem Lite v0.1.0
[M+H]+	130.573847	predicted	DarkChem Lite v0.1.0
[M+H]+	130.730047	predicted	DarkChem Lite v0.1.0
[M+H]+	127.13096	predicted	DeepCCS 1.0 (2019)
[M+Na]+	129.747747	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.763447	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.804347	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.29521	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties