CID 4369414

4-[(3-bromo-4-o-sulfamoylbenzyl)(4-cyanophenyl)amino]-4h-[1,2,4]-triazole

Structural Information

Molecular Formula
C16H13BrN6O3S
SMILES
C1=CC(=CC=C1C#N)N(CC2=CC(=C(C=C2)OS(=O)(=O)N)Br)N3C=NN=C3
InChI
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChIKey
GHDKYBCUDPSXGJ-UHFFFAOYSA-N
Compound name
[2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

24
Patents

447.99533 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00261 187.2
[M+Na]+ 470.98455 199.4
[M-H]- 446.98805 193.3
[M+NH4]+ 466.02915 196.2
[M+K]+ 486.95849 187.1
[M+H-H2O]+ 430.99259 176.3
[M+HCOO]- 492.99353 201.3
[M+CH3COO]- 507.00918 232.6
[M+Na-2H]- 468.97000 190.6
[M]+ 447.99478 201.3
[M]- 447.99588 201.3
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.