CID 44558325

933690-30-3

Structural Information

Molecular Formula

C₄H₂ClNO₂S

SMILES

C1=C(C(=NS1)Cl)C(=O)O

InChI

InChI=1S/C4H2ClNO2S/c5-3-2(4(7)8)1-9-6-3/h1H,(H,7,8)

InChIKey

ZXVLOGPHTXPJCU-UHFFFAOYSA-N

Compound name

3-chloro-1,2-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 162.94948 Da
Monoisotopic Mass: 1.5
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]+	163.95676	126.6
[M+Na]+	185.93870	137.5
[M-H]-	161.94220	128.8
[M+NH4]+	180.98330	148.7
[M+K]+	201.91264	134.2
[M+H-H2O]+	145.94674	122.5
[M+HCOO]-	207.94768	140.5
[M+CH3COO]-	221.96333	169.2
[M+Na-2H]-	183.92415	128.8
[M]+	162.94893	129.9
[M]-	162.95003	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe