CID 44518091

1192541-69-7

Structural Information

Molecular Formula
C21H13N3O
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H13N3O/c22-13-14-6-8-16(9-7-14)21-23-18-11-10-17(12-19(18)24-21)20(25)15-4-2-1-3-5-15/h1-12H,(H,23,24)
InChIKey
NEPBXFRFQCRWFO-UHFFFAOYSA-N
Compound name
4-(6-benzoyl-1H-benzimidazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.10587 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11315 181.2
[M+Na]+ 346.09509 197.3
[M+NH4]+ 341.13969 185.9
[M+K]+ 362.06903 186.6
[M-H]- 322.09859 179.2
[M+Na-2H]- 344.08054 188.3
[M]+ 323.10532 182.4
[M]- 323.10642 182.4
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

No patent data available for this compound.