CID 394905

Nsc698997

Structural Information

Molecular Formula
C9H8N4O6S3
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N
InChI
InChI=1S/C9H8N4O6S3/c10-21(16,17)9-12-11-8(20-9)13-22(18,19)6-4-2-1-3-5(6)7(14)15/h1-4H,(H,11,13)(H,14,15)(H2,10,16,17)
InChIKey
ZRVCCBYKHVNUIP-UHFFFAOYSA-N
Compound name
2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.9606 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.96788 178.9
[M+Na]+ 386.94982 186.5
[M-H]- 362.95332 180.4
[M+NH4]+ 381.99442 188.4
[M+K]+ 402.92376 179.5
[M+H-H2O]+ 346.95786 172.5
[M+HCOO]- 408.95880 184.2
[M+CH3COO]- 422.97445 206.1
[M+Na-2H]- 384.93527 182.8
[M]+ 363.96005 179.5
[M]- 363.96115 179.5
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

No patent data available for this compound.