CID 246913

2,4-dihydroxythiazole-5-acetic acid

Structural Information

Molecular Formula
C5H5NO4S
SMILES
C(C1=C(NC(=O)S1)O)C(=O)O
InChI
InChI=1S/C5H5NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h9H,1H2,(H,6,10)(H,7,8)
InChIKey
KQRREVXFEROLGC-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

71
Patents

174.99393 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.00121 131.9
[M+Na]+ 197.98315 141.4
[M-H]- 173.98665 131.2
[M+NH4]+ 193.02775 151.1
[M+K]+ 213.95709 138.2
[M+H-H2O]+ 157.99119 127.1
[M+HCOO]- 219.99213 147.5
[M+CH3COO]- 234.00778 168.0
[M+Na-2H]- 195.96860 132.6
[M]+ 174.99338 132.6
[M]- 174.99448 132.6
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