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

13
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

literature stripe

Patent stripe

patents stripe