CID 4369413

4-{[(4-cyanophenyl)(4h-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

Structural Information

Molecular Formula
C16H14N6O3S
SMILES
C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)OS(=O)(=O)N
InChI
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
InChIKey
WEXGHQDVDVWOIU-UHFFFAOYSA-N
Compound name
[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

370.0848 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.092076 191.1
[M+Na]+ 393.074018 200.1
[M-H]- 369.077524 195.9
[M+NH4]+ 388.118623 198.9
[M+K]+ 409.047958 195.3
[M+H-H2O]+ 353.082060 173.7
[M+HCOO]- 415.083001 204.8
[M+CH3COO]- 429.098651 225.3
[M+Na-2H]- 391.059466 193.1
[M]+ 370.08425142 188.1
[M]- 370.08534858 188.1
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