CID 3723778

1-methyl-2-(4-methylphenyl)-2-oxoethyl 6-chloro-2-phenyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C26H20ClNO3
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C26H20ClNO3/c1-16-8-10-19(11-9-16)25(29)17(2)31-26(30)22-15-24(18-6-4-3-5-7-18)28-23-13-12-20(27)14-21(22)23/h3-15,17H,1-2H3
InChIKey
KXGYHGNZEVPTHF-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloro-2-phenylquinoline-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 202.2
[M+Na]+ 452.10238 209.6
[M-H]- 428.10588 211.0
[M+NH4]+ 447.14698 211.5
[M+K]+ 468.07632 202.8
[M+H-H2O]+ 412.11042 191.4
[M+HCOO]- 474.11136 215.1
[M+CH3COO]- 488.12701 211.0
[M+Na-2H]- 450.08783 202.6
[M]+ 429.11261 206.6
[M]- 429.11371 206.6
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.