CID 262649

Mls002703342

Structural Information

Molecular Formula
C21H14N2O
SMILES
C1=CC=C(C=C1)C(=O)N2C(C=CC3=C2C=CC4=CC=CC=C43)C#N
InChI
InChI=1S/C21H14N2O/c22-14-17-11-12-19-18-9-5-4-6-15(18)10-13-20(19)23(17)21(24)16-7-2-1-3-8-16/h1-13,17H
InChIKey
YLUZVASKHQAJAO-UHFFFAOYSA-N
Compound name
4-benzoyl-3H-benzo[f]quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

310.11063 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11791 179.4
[M+Na]+ 333.09985 190.2
[M-H]- 309.10335 183.9
[M+NH4]+ 328.14445 192.4
[M+K]+ 349.07379 179.5
[M+H-H2O]+ 293.10789 163.6
[M+HCOO]- 355.10883 193.8
[M+CH3COO]- 369.12448 188.1
[M+Na-2H]- 331.08530 183.9
[M]+ 310.11008 172.8
[M]- 310.11118 172.8
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