CID 12430656

Isothiazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H3NO2S
SMILES
C1=C(C=NS1)C(=O)O
InChI
InChI=1S/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
InChIKey
PCXTYKGTWQCNJI-UHFFFAOYSA-N
Compound name
1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

199
Patents

128.98845 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.99573 123.2
[M+Na]+ 151.97767 133.4
[M+NH4]+ 147.02227 131.4
[M+K]+ 167.95161 128.9
[M-H]- 127.98117 123.1
[M+Na-2H]- 149.96312 127.6
[M]+ 128.98790 124.8
[M]- 128.98900 124.8
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