CID 1739417

355420-90-5

Structural Information

Molecular Formula
C27H22ClNO4
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2C)C(=O)OCC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C27H22ClNO4/c1-16-4-6-19(7-5-16)26-17(2)25(22-14-20(28)10-13-23(22)29-26)27(31)33-15-24(30)18-8-11-21(32-3)12-9-18/h4-14H,15H2,1-3H3
InChIKey
GWBGOZDGBGMILI-UHFFFAOYSA-N
Compound name
[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.12375 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.13103 210.7
[M+Na]+ 482.11297 219.5
[M-H]- 458.11647 220.0
[M+NH4]+ 477.15757 219.4
[M+K]+ 498.08691 213.1
[M+H-H2O]+ 442.12101 199.6
[M+HCOO]- 504.12195 224.4
[M+CH3COO]- 518.13760 235.3
[M+Na-2H]- 480.09842 210.3
[M]+ 459.12320 218.2
[M]- 459.12430 218.2
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.