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]+ 371.09208 191.1
[M+Na]+ 393.07402 200.1
[M-H]- 369.07752 195.9
[M+NH4]+ 388.11862 198.9
[M+K]+ 409.04796 195.3
[M+H-H2O]+ 353.08206 173.7
[M+HCOO]- 415.08300 204.8
[M+CH3COO]- 429.09865 225.3
[M+Na-2H]- 391.05947 193.1
[M]+ 370.08425 188.1
[M]- 370.08535 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.