CID 12897294

72605-86-8

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

COC(=O)C1=CN=C(S1)Cl

InChI

InChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3

InChIKey

ITGAFIAWKUGNIJ-UHFFFAOYSA-N

Compound name

methyl 2-chloro-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 176.96513 Da
Monoisotopic Mass: 2.1
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]+	177.97241	131.0
[M+Na]+	199.95435	141.9
[M-H]-	175.95785	134.4
[M+NH4]+	194.99895	153.3
[M+K]+	215.92829	139.4
[M+H-H2O]+	159.96239	126.4
[M+HCOO]-	221.96333	146.1
[M+CH3COO]-	235.97898	174.2
[M+Na-2H]-	197.93980	133.1
[M]+	176.96458	136.5
[M]-	176.96568	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe