CID 5463326

Chembl4202629

Structural Information

Molecular Formula
C16H11N3
SMILES
C1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H11N3/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H,(H,18,19)/b13-10+
InChIKey
YASZPDZHYPEICO-JLHYYAGUSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

245.09529 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10257 161.8
[M+Na]+ 268.08451 172.6
[M-H]- 244.08801 163.5
[M+NH4]+ 263.12911 176.0
[M+K]+ 284.05845 163.4
[M+H-H2O]+ 228.09255 146.1
[M+HCOO]- 290.09349 178.5
[M+CH3COO]- 304.10914 171.3
[M+Na-2H]- 266.06996 166.3
[M]+ 245.09474 155.0
[M]- 245.09584 155.0
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

No patent data available for this compound.