CID 1739415

2-oxo-2-phenylethyl 6-chloro-3-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C26H20ClNO3
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2C)C(=O)OCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H20ClNO3/c1-16-8-10-19(11-9-16)25-17(2)24(21-14-20(27)12-13-22(21)28-25)26(30)31-15-23(29)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKey
XAVRCVGYYKHUDL-UHFFFAOYSA-N
Compound name
phenacyl 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.11316 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.12044 203.4
[M+Na]+ 452.10238 212.1
[M-H]- 428.10588 212.5
[M+NH4]+ 447.14698 213.2
[M+K]+ 468.07632 204.8
[M+H-H2O]+ 412.11042 192.6
[M+HCOO]- 474.11136 217.3
[M+CH3COO]- 488.12701 212.6
[M+Na-2H]- 450.08783 204.1
[M]+ 429.11261 208.8
[M]- 429.11371 208.8
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.