CID 90418733

3889-60-9

Structural Information

Molecular Formula

C₅H₃Cl₂NO₂S

SMILES

COC(=O)C1=C(SN=C1Cl)Cl

InChI

InChI=1S/C5H3Cl2NO2S/c1-10-5(9)2-3(6)8-11-4(2)7/h1H3

InChIKey

OHMQCUWHTPCGQL-UHFFFAOYSA-N

Compound name

methyl 3,5-dichloro-1,2-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 210.92615 Da
Monoisotopic Mass: 2.8
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]+	211.93343	136.2
[M+Na]+	233.91537	148.1
[M-H]-	209.91887	139.4
[M+NH4]+	228.95997	157.7
[M+K]+	249.88931	144.3
[M+H-H2O]+	193.92341	132.6
[M+HCOO]-	255.92435	146.1
[M+CH3COO]-	269.94000	180.1
[M+Na-2H]-	231.90082	137.0
[M]+	210.92560	142.7
[M]-	210.92670	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe