CID 3004318

Nsc644779

Structural Information

Molecular Formula
C10H9ClN8O5S2
SMILES
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=C(N2)C(=O)NC3=NNC(=N3)N
InChI
InChI=1S/C10H9ClN8O5S2/c11-3-1-4-6(2-5(3)25(13,21)22)26(23,24)19-7(14-4)8(20)15-10-16-9(12)17-18-10/h1-2H,(H,14,19)(H2,13,21,22)(H4,12,15,16,17,18,20)
InChIKey
RKUMZTYXNOVPNU-UHFFFAOYSA-N
Compound name
N-(5-amino-1H-1,2,4-triazol-3-yl)-6-chloro-1,1-dioxo-7-sulfamoyl-4H-1lambda6,2,4-benzothiadiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.98257 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.98985 181.7
[M+Na]+ 442.97179 192.3
[M-H]- 418.97529 181.0
[M+NH4]+ 438.01639 189.0
[M+K]+ 458.94573 184.8
[M+H-H2O]+ 402.97983 177.5
[M+HCOO]- 464.98077 183.5
[M+CH3COO]- 478.99642 218.2
[M+Na-2H]- 440.95724 187.3
[M]+ 419.98202 182.7
[M]- 419.98312 182.7
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.