CID 270016

1,2,5-thiadiazole-3,4-dicarboxylic acid

Structural Information

Molecular Formula
C4H2N2O4S
SMILES
C1(=NSN=C1C(=O)O)C(=O)O
InChI
InChI=1S/C4H2N2O4S/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)
InChIKey
CCKODBHYAPROLJ-UHFFFAOYSA-N
Compound name
1,2,5-thiadiazole-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

226
Patents

173.97353 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.98081 130.9
[M+Na]+ 196.96275 140.3
[M-H]- 172.96625 130.3
[M+NH4]+ 192.00735 149.2
[M+K]+ 212.93669 138.7
[M+H-H2O]+ 156.97079 125.2
[M+HCOO]- 218.97173 146.2
[M+CH3COO]- 232.98738 169.8
[M+Na-2H]- 194.94820 132.1
[M]+ 173.97298 132.7
[M]- 173.97408 132.7
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