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

21
Patents

143.0041 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.011376 126.2
[M+Na]+ 165.993318 135.2
[M-H]- 141.996824 127.8
[M+NH4]+ 161.037923 148.0
[M+K]+ 181.967258 133.5
[M+H-H2O]+ 126.001360 120.8
[M+HCOO]- 188.002301 144.4
[M+CH3COO]- 202.017951 167.2
[M+Na-2H]- 163.978766 128.9
[M]+ 143.00355142 127.8
[M]- 143.00464858 127.8
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