CID 21790612

94507-74-1

Structural Information

Molecular Formula

C₅H₆N₂O₂S₂

SMILES

CSC1=NC(=C(S1)C(=O)O)N

InChI

InChI=1S/C5H6N2O2S2/c1-10-5-7-3(6)2(11-5)4(8)9/h6H2,1H3,(H,8,9)

InChIKey

OYVUPWQZRUDZLJ-UHFFFAOYSA-N

Compound name

4-amino-2-methylsulfanyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 189.98708 Da
Monoisotopic Mass: 1.9
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]+	190.99436	135.2
[M+Na]+	212.97630	144.8
[M-H]-	188.97980	136.4
[M+NH4]+	208.02090	154.9
[M+K]+	228.95024	140.8
[M+H-H2O]+	172.98434	129.8
[M+HCOO]-	234.98528	147.6
[M+CH3COO]-	249.00093	178.7
[M+Na-2H]-	210.96175	134.1
[M]+	189.98653	136.6
[M]-	189.98763	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe