CID 111599

68797-48-8

Structural Information

Molecular Formula

C₅H₇NO₂S₂

SMILES

C1CSC(=N1)SCC(=O)O

InChI

InChI=1S/C5H7NO2S2/c7-4(8)3-10-5-6-1-2-9-5/h1-3H2,(H,7,8)

InChIKey

UJFIRYJHJMFNLU-UHFFFAOYSA-N

Compound name

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 176.99182 Da
Monoisotopic Mass: 0.9
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]+	177.99910	134.2
[M+Na]+	199.98104	142.4
[M-H]-	175.98454	135.2
[M+NH4]+	195.02564	154.7
[M+K]+	215.95498	139.6
[M+H-H2O]+	159.98908	129.0
[M+HCOO]-	221.99002	145.2
[M+CH3COO]-	236.00567	172.0
[M+Na-2H]-	197.96649	133.7
[M]+	176.99127	135.3
[M]-	176.99237	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe