CID 38996181

874508-46-0

Structural Information

Molecular Formula

C₆H₈N₂O₂S₂

SMILES

C1=C(N=C(S1)N)CSCC(=O)O

InChI

InChI=1S/C6H8N2O2S2/c7-6-8-4(2-12-6)1-11-3-5(9)10/h2H,1,3H2,(H2,7,8)(H,9,10)

InChIKey

HJGCGBONOSWMAT-UHFFFAOYSA-N

Compound name

2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.00272 Da
Monoisotopic Mass: 0.7
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]+	205.009996	139.5
[M+Na]+	226.991938	147.9
[M-H]-	202.995444	140.2
[M+NH4]+	222.036543	158.5
[M+K]+	242.965878	143.8
[M+H-H2O]+	186.999980	133.7
[M+HCOO]-	249.000921	151.8
[M+CH3COO]-	263.016571	180.5
[M+Na-2H]-	224.977386	138.6
[M]+	204.00217142	140.9
[M]-	204.00326858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe