Metabolite N-acetyl-4-Aminophenol

Name

N-acetyl-4-Aminophenol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.34
Monoisotopic: 296.083078177

Chemical Formula

C₁₃H₁₆N₂O₄S

InChI Key

DESAOORQSSINSF-NSHDSACASA-N

InChI

InChI=1S/C13H16N2O4S/c1-7(16)14-9-3-4-12(18)10(5-9)13(19)11(6-20)15-8(2)17/h3-5,11,18,20H,6H2,1-2H3,(H,14,16)(H,15,17)/t11-/m0/s1

IUPAC Name

N-[(2R)-1-{2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}-1-oxo-3-sulfanylpropan-2-yl]ethanimidic acid

SMILES

[H][C@@](CS)(N=C(C)O)C(=O)C1=C(O)C=CC(=C1)N=C(C)O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-ec8c2191cf1375e490c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0190000000-c76f7c8e70349a3522f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0930000000-798020e86eb87ea20785
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0rk9-3490000000-9d417b7aea2374ae1dd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053i-2910000000-0c3c75907dddd75d86ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9430000000-786a1613139778a41cba

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.39378	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.75177	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.16695	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties