CID 3044929

Brn 0596342

Structural Information

Molecular Formula
C14H13N5O7S3
SMILES
C1=CC=C2C(=C1)NC(=NS2(=O)=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C14H13N5O7S3/c15-27(21,22)9-5-7-10(8-6-9)28(23,24)19-17-14(20)13-16-11-3-1-2-4-12(11)29(25,26)18-13/h1-8,19H,(H,16,18)(H,17,20)(H2,15,21,22)
InChIKey
WBWMANHFQVJXFY-UHFFFAOYSA-N
Compound name
4-[[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carbonyl)amino]sulfamoyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.9977 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00498 194.7
[M+Na]+ 481.98692 200.3
[M-H]- 457.99042 194.6
[M+NH4]+ 477.03152 200.4
[M+K]+ 497.96086 192.5
[M+H-H2O]+ 441.99496 188.2
[M+HCOO]- 503.99590 197.4
[M+CH3COO]- 518.01155 225.7
[M+Na-2H]- 479.97237 206.8
[M]+ 458.99715 194.2
[M]- 458.99825 194.2
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.