Metabolite Acetaminophen cysteine

Name

Acetaminophen cysteine

Description

Not Available

Structure

Similar Structures

Synonyms

AA-Cysteine / S-(4-(Acetylamino)phenyl)-L-cysteine

UNII

Not Available

CAS number

64014-06-8

Weight

Average: 254.305
Monoisotopic: 254.072513014

Chemical Formula

C₁₁H₁₄N₂O₃S

InChI Key

ZOZXXYPCOKGXOE-JTQLQIEISA-N

InChI

InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

IUPAC Name

(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

SMILES

CC(=O)NC1=CC=C(SC[C@H](N)C(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-044l-8970000000-5c778be04752360df8ea
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0390000000-4c08c070471c5de59cec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0910000000-51bda5ac87bed08f5310
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0900000000-0bba4affc60c7f9f7b96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-0910000000-1b3776490e384d5f1751
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-ceaed6a25bc590280bec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0hu0-2900000000-4e5e28430d442cf9f261

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.1480773	predicted	DarkChem Lite v0.1.0
[M-H]-	163.7326773	predicted	DarkChem Lite v0.1.0
[M-H]-	155.93758	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.5309773	predicted	DarkChem Lite v0.1.0
[M+H]+	164.0795773	predicted	DarkChem Lite v0.1.0
[M+H]+	158.29558	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.5988773	predicted	DarkChem Lite v0.1.0
[M+Na]+	163.5474773	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.38872	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties