CID 448652

4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid

Structural Information

Molecular Formula
C3H2N2O3S
SMILES
C1(=NSNC1=O)C(=O)O
InChI
InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
InChIKey
FVZITYNLUYJDOE-UHFFFAOYSA-N
Compound name
4-oxo-1,2,5-thiadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

86
Patents

145.9786 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.98588 124.0
[M+Na]+ 168.96782 134.3
[M-H]- 144.97132 123.4
[M+NH4]+ 164.01242 143.7
[M+K]+ 184.94176 132.0
[M+H-H2O]+ 128.97586 118.5
[M+HCOO]- 190.97680 140.4
[M+CH3COO]- 204.99245 163.8
[M+Na-2H]- 166.95327 126.4
[M]+ 145.97805 124.6
[M]- 145.97915 124.6
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