CID 25067319

Methyl 2-(chloromethyl)thiazole-4-carboxylate

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

COC(=O)C1=CSC(=N1)CCl

InChI

InChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3

InChIKey

SRDRWIMXEFYHIK-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 190.98077 Da
Monoisotopic Mass: 1.6
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]+	191.98805	137.3
[M+Na]+	213.96999	148.9
[M+NH4]+	209.01459	145.8
[M+K]+	229.94393	142.9
[M-H]-	189.97349	137.8
[M+Na-2H]-	211.95544	141.8
[M]+	190.98022	139.7
[M]-	190.98132	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe