CID 389987

Nsc686781

Structural Information

Molecular Formula
C16H13ClN6O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC(=NC3=NC4=CC=CC=C4N32)N
InChI
InChI=1S/C16H13ClN6O2S2/c1-8-6-13(12(26)7-9(8)17)27(24,25)22-16-21-14(18)20-15-19-10-4-2-3-5-11(10)23(15)16/h2-7,26H,1H3,(H3,18,19,20,21,22)
InChIKey
PAVXKKGBFDTMOF-UHFFFAOYSA-N
Compound name
N-(2-amino-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.02298 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03026 193.1
[M+Na]+ 443.01220 207.5
[M-H]- 419.01570 197.8
[M+NH4]+ 438.05680 203.8
[M+K]+ 458.98614 198.7
[M+H-H2O]+ 403.02024 186.8
[M+HCOO]- 465.02118 199.1
[M+CH3COO]- 479.03683 202.9
[M+Na-2H]- 440.99765 197.9
[M]+ 420.02243 201.1
[M]- 420.02353 201.1
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.