CID 20339136

4-isothiazoleacetic acid

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1=C(C=NS1)CC(=O)O
InChI
InChI=1S/C5H5NO2S/c7-5(8)1-4-2-6-9-3-4/h2-3H,1H2,(H,7,8)
InChIKey
AVKFDJHAYWIHMX-UHFFFAOYSA-N
Compound name
2-(1,2-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

143.0041 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 127.5
[M+Na]+ 165.99332 137.6
[M+NH4]+ 161.03792 135.6
[M+K]+ 181.96726 132.8
[M-H]- 141.99682 127.4
[M+Na-2H]- 163.97877 131.7
[M]+ 143.00355 129.1
[M]- 143.00465 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe