CID 129973732

1824087-03-7

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

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

InChI

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

InChIKey

XQHNXNZBCPGVHD-UHFFFAOYSA-N

Compound name

methyl 2-(chloromethyl)-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	135.5
[M+Na]+	213.96999	146.1
[M-H]-	189.97349	138.8
[M+NH4]+	209.01459	157.3
[M+K]+	229.94393	143.3
[M+H-H2O]+	173.97803	130.8
[M+HCOO]-	235.97897	150.3
[M+CH3COO]-	249.99462	177.1
[M+Na-2H]-	211.95544	137.1
[M]+	190.98022	141.4
[M]-	190.98132	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.