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 183.8
[M+Na]+ 346.09509 195.2
[M-H]- 322.09859 188.0
[M+NH4]+ 341.13969 194.7
[M+K]+ 362.06903 184.2
[M+H-H2O]+ 306.10313 166.9
[M+HCOO]- 368.10407 199.9
[M+CH3COO]- 382.11972 192.2
[M+Na-2H]- 344.08054 186.1
[M]+ 323.10532 177.9
[M]- 323.10642 177.9
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.