CID 1739431

2-oxo-2-phenylethyl 2-(4-chlorophenyl)-8-methyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C25H18ClNO3
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)OCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H18ClNO3/c1-16-6-5-9-20-21(25(29)30-15-23(28)18-7-3-2-4-8-18)14-22(27-24(16)20)17-10-12-19(26)13-11-17/h2-14H,15H2,1H3
InChIKey
RRXUSLUFDALNCD-UHFFFAOYSA-N
Compound name
phenacyl 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.09753 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10481 198.9
[M+Na]+ 438.08675 207.1
[M-H]- 414.09025 207.7
[M+NH4]+ 433.13135 208.9
[M+K]+ 454.06069 199.9
[M+H-H2O]+ 398.09479 188.0
[M+HCOO]- 460.09573 213.1
[M+CH3COO]- 474.11138 208.2
[M+Na-2H]- 436.07220 200.8
[M]+ 415.09698 203.4
[M]- 415.09808 203.4
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.