CID 17754220

S-carbamidomethylcysteine

Structural Information

Molecular Formula

C₅H₁₀N₂O₃S

SMILES

C([C@@H](C(=O)O)N)SCC(=O)N

InChI

InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

InChIKey

VFKYKPOTSJWPIU-VKHMYHEASA-N

Compound name

(2R)-2-amino-3-(2-amino-2-oxoethyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 82
Patents: 178.04121 Da
Monoisotopic Mass: -3.8
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]+	179.048486	137.3
[M+Na]+	201.030428	142.0
[M-H]-	177.033934	135.0
[M+NH4]+	196.075033	155.3
[M+K]+	217.004368	140.5
[M+H-H2O]+	161.038470	131.4
[M+HCOO]-	223.039411	152.8
[M+CH3COO]-	237.055061	181.0
[M+Na-2H]-	199.015876	136.0
[M]+	178.04066142	135.4
[M]-	178.04175858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe