CID 236262

7504-44-1

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1=C(N=CS1)CC(=O)O
InChI
InChI=1S/C5H5NO2S/c7-5(8)1-4-2-9-3-6-4/h2-3H,1H2,(H,7,8)
InChIKey
PISMJKGQNDOCGA-UHFFFAOYSA-N
Compound name
2-(1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

493
Patents

143.0041 Da
Monoisotopic Mass

0.5
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

literature stripe

Patent stripe

patents stripe