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 154.8
[M+Na]+ 256.08451 167.2
[M-H]- 232.08801 158.1
[M+NH4]+ 251.12911 170.5
[M+K]+ 272.05845 159.1
[M+H-H2O]+ 216.09255 139.1
[M+HCOO]- 278.09349 174.0
[M+CH3COO]- 292.10914 165.9
[M+Na-2H]- 254.06996 160.8
[M]+ 233.09474 151.1
[M]- 233.09584 151.1
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