CID 13726720

734492-43-4

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

COC(=O)C1=NSC=C1N

InChI

InChI=1S/C5H6N2O2S/c1-9-5(8)4-3(6)2-10-7-4/h2H,6H2,1H3

InChIKey

WAZIIMXTDNUMIX-UHFFFAOYSA-N

Compound name

methyl 4-amino-1,2-thiazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 158.015 Da
Monoisotopic Mass: 1.0
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]+	159.02228	129.5
[M+Na]+	181.00422	138.9
[M-H]-	157.00772	132.3
[M+NH4]+	176.04882	151.1
[M+K]+	196.97816	137.6
[M+H-H2O]+	141.01226	123.6
[M+HCOO]-	203.01320	149.5
[M+CH3COO]-	217.02885	174.4
[M+Na-2H]-	178.98967	131.5
[M]+	158.01445	131.5
[M]-	158.01555	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe