CID 14231173

112809-52-6

Structural Information

Molecular Formula
C17H11N5
SMILES
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NN=C3
InChI
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-11-20-21-12-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChIKey
BCTXUGAAOFIJGX-UHFFFAOYSA-N
Compound name
4-[(4-cyanophenyl)-(1,2,4-triazol-4-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

285.10144 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10872 189.3
[M+Na]+ 308.09066 199.8
[M+NH4]+ 303.13526 189.6
[M+K]+ 324.06460 188.9
[M-H]- 284.09416 180.9
[M+Na-2H]- 306.07611 190.6
[M]+ 285.10089 187.3
[M]- 285.10199 187.3
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

patents stripe