CID 177865

148869-05-0

Structural Information

Molecular Formula
C16H12BrN5
SMILES
C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)Br
InChI
InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
InChIKey
GGPPBTSXFROGAE-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

126
Patents

353.02762 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03490 169.3
[M+Na]+ 376.01684 181.3
[M-H]- 352.02034 174.6
[M+NH4]+ 371.06144 181.4
[M+K]+ 391.99078 167.9
[M+H-H2O]+ 336.02488 157.7
[M+HCOO]- 398.02582 188.0
[M+CH3COO]- 412.04147 179.9
[M+Na-2H]- 374.00229 174.2
[M]+ 353.02707 180.9
[M]- 353.02817 180.9
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