CID 23618203

Carboxyethyl cysteine

Structural Information

Molecular Formula

C₆H₁₁NO₄S

SMILES

C(CN[C@@H](CS)C(=O)O)C(=O)O

InChI

InChI=1S/C6H11NO4S/c8-5(9)1-2-7-4(3-12)6(10)11/h4,7,12H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

InChIKey

CAMXXPUSAROUCX-BYPYZUCNSA-N

Compound name

(2R)-2-(2-carboxyethylamino)-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 254
Patents: 193.04088 Da
Monoisotopic Mass: -3.1
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]+	194.048156	140.8
[M+Na]+	216.030098	145.4
[M-H]-	192.033604	138.0
[M+NH4]+	211.074703	158.3
[M+K]+	232.004038	144.1
[M+H-H2O]+	176.038140	135.3
[M+HCOO]-	238.039081	155.1
[M+CH3COO]-	252.054731	179.6
[M+Na-2H]-	214.015546	140.3
[M]+	193.04033142	141.7
[M]-	193.04142858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe