CID 165331

Thiocysteine

Structural Information

Molecular Formula

C₃H₇NO₂S₂

SMILES

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

InChI

InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

InChIKey

XBKONSCREBSMCS-REOHCLBHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 31
References: 655
Patents: 152.99182 Da
Monoisotopic Mass: -2.6
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]+	153.99910	127.6
[M+Na]+	175.98104	133.8
[M-H]-	151.98454	125.8
[M+NH4]+	171.02564	147.4
[M+K]+	191.95498	131.0
[M+H-H2O]+	135.98908	122.3
[M+HCOO]-	197.99002	137.8
[M+CH3COO]-	212.00567	173.3
[M+Na-2H]-	173.96649	126.9
[M]+	152.99127	127.4
[M]-	152.99237	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe