CID 394904

Nsc698996

Structural Information

Molecular Formula
C9H10N4O4S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N
InChI
InChI=1S/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)
InChIKey
FNICBGZPBTURDA-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

333.98642 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.99370 174.3
[M+Na]+ 356.97564 183.8
[M-H]- 332.97914 177.4
[M+NH4]+ 352.02024 186.4
[M+K]+ 372.94958 176.3
[M+H-H2O]+ 316.98368 167.7
[M+HCOO]- 378.98462 181.6
[M+CH3COO]- 393.00027 203.6
[M+Na-2H]- 354.96109 177.9
[M]+ 333.98587 175.3
[M]- 333.98697 175.3
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