CID 1244565

4,5-dichloroisothiazole-3-carboxylic acid

Structural Information

Molecular Formula

C₄HCl₂NO₂S

SMILES

C1(=C(SN=C1C(=O)O)Cl)Cl

InChI

InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)7-10-3(1)6/h(H,8,9)

InChIKey

ZFEHQZVNKOESSZ-UHFFFAOYSA-N

Compound name

4,5-dichloro-1,2-thiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 155
Patents: 196.9105 Da
Monoisotopic Mass: 2.4
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]+	197.91778	135.4
[M+Na]+	219.89972	147.6
[M+NH4]+	214.94432	143.8
[M+K]+	235.87366	141.9
[M-H]-	195.90322	135.3
[M+Na-2H]-	217.88517	139.4
[M]+	196.90995	137.9
[M]-	196.91105	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe