CID 49837

3,4-dichloroisothiazole-5-carboxylic acid

Structural Information

Molecular Formula

C₄HCl₂NO₂S

SMILES

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

InChI

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

InChIKey

HQZKNCJWLIWCSV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 436
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	131.7
[M+Na]+	219.89972	143.4
[M-H]-	195.90322	133.6
[M+NH4]+	214.94432	152.9
[M+K]+	235.87366	138.9
[M+H-H2O]+	179.90776	128.6
[M+HCOO]-	241.90870	140.4
[M+CH3COO]-	255.92435	175.3
[M+Na-2H]-	217.88517	132.5
[M]+	196.90995	136.0
[M]-	196.91105	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe