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 172.3
[M+Na]+ 308.09066 181.5
[M-H]- 284.09416 173.4
[M+NH4]+ 303.13526 179.3
[M+K]+ 324.06460 173.9
[M+H-H2O]+ 268.09870 152.1
[M+HCOO]- 330.09964 181.4
[M+CH3COO]- 344.11529 177.2
[M+Na-2H]- 306.07611 172.1
[M]+ 285.10089 162.6
[M]- 285.10199 162.6
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