CID 17753922

S-acetonylcysteine

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CC(=O)CSC[C@@H](C(=O)O)N

InChI

InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

InChIKey

BYMSHHJFWDLNBG-YFKPBYRVSA-N

Compound name

(2R)-2-amino-3-(2-oxopropylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 177.04596 Da
Monoisotopic Mass: -3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.053236	138.0
[M+Na]+	200.035178	143.3
[M-H]-	176.038684	136.3
[M+NH4]+	195.079783	156.9
[M+K]+	216.009118	142.0
[M+H-H2O]+	160.043220	132.6
[M+HCOO]-	222.044161	153.0
[M+CH3COO]-	236.059811	179.4
[M+Na-2H]-	198.020626	136.9
[M]+	177.04541142	138.5
[M]-	177.04650858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe