CID 863558

4-(1h-1,3-benzodiazol-1-ylmethyl)benzonitrile

Structural Information

Molecular Formula
C15H11N3
SMILES
C1=CC=C2C(=C1)N=CN2CC3=CC=C(C=C3)C#N
InChI
InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2
InChIKey
KZMYEQMVROHICO-UHFFFAOYSA-N
Compound name
4-(benzimidazol-1-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

233.09529 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.10257 156.1
[M+Na]+ 256.08451 171.7
[M+NH4]+ 251.12911 161.9
[M+K]+ 272.05845 161.2
[M-H]- 232.08801 153.0
[M+Na-2H]- 254.06996 162.9
[M]+ 233.09474 156.8
[M]- 233.09584 156.8
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