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

41
Patents

285.10144 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.108716 172.3
[M+Na]+ 308.090658 181.5
[M-H]- 284.094164 173.4
[M+NH4]+ 303.135263 179.3
[M+K]+ 324.064598 173.9
[M+H-H2O]+ 268.098700 152.1
[M+HCOO]- 330.099641 181.4
[M+CH3COO]- 344.115291 177.2
[M+Na-2H]- 306.076106 172.1
[M]+ 285.10089142 162.6
[M]- 285.10198858 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