CID 72244

1-(4-chlorobenzoyl)-2-cyano-1,2-dihydroquinoline

Structural Information

Molecular Formula
C17H11ClN2O
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)C3=CC=C(C=C3)Cl)C#N
InChI
InChI=1S/C17H11ClN2O/c18-14-8-5-13(6-9-14)17(21)20-15(11-19)10-7-12-3-1-2-4-16(12)20/h1-10,15H
InChIKey
LUVKPKVQLSIRFM-UHFFFAOYSA-N
Compound name
1-(4-chlorobenzoyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

294.056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06328 169.9
[M+Na]+ 317.04522 181.8
[M-H]- 293.04872 174.2
[M+NH4]+ 312.08982 183.9
[M+K]+ 333.01916 172.3
[M+H-H2O]+ 277.05326 155.7
[M+HCOO]- 339.05420 182.0
[M+CH3COO]- 353.06985 179.7
[M+Na-2H]- 315.03067 173.7
[M]+ 294.05545 165.7
[M]- 294.05655 165.7
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