Metabolite NAPQI

Name

NAPQI

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G6S9BN13TI

CAS number

Not Available

Weight

Average: 149.1467
Monoisotopic: 149.047678473

Chemical Formula

C₈H₇NO₂

InChI Key

URNSECGXFRDEDC-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

IUPAC Name

N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

SMILES

CC(=O)N=C1C=CC(=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9500000000-26d4378e16051e29f3a0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0900000000-e0c8904bc3194db7c8fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-f29a248805b07af6e612
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-9800000000-90dcfa1c0d832aa7c232
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0592-2900000000-62d56c67ab25a4a50b85
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fai-9000000000-25081b1881b9c4f47a8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9200000000-ee108b8d86455f4e5686

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.4354676	predicted	DarkChem Lite v0.1.0
[M-H]-	135.3578676	predicted	DarkChem Lite v0.1.0
[M-H]-	128.90839	predicted	DeepCCS 1.0 (2019)
[M+H]+	134.8432676	predicted	DarkChem Lite v0.1.0
[M+H]+	134.6938676	predicted	DarkChem Lite v0.1.0
[M+H]+	131.94713	predicted	DeepCCS 1.0 (2019)
[M+Na]+	135.4732676	predicted	DarkChem Lite v0.1.0
[M+Na]+	135.5648676	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.363	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties