CID 1481389

2-chloro-5-thiazolecarboxylic acid

Structural Information

Molecular Formula
C4H2ClNO2S
SMILES
C1=C(SC(=N1)Cl)C(=O)O
InChI
InChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKey
HNJOKQPEJIWTRF-UHFFFAOYSA-N
Compound name
2-chloro-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

265
Patents

162.94948 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe