CID 3434558

355420-76-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.12375 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.13103 209.4
[M+Na]+ 482.11297 216.9
[M-H]- 458.11647 218.4
[M+NH4]+ 477.15757 217.6
[M+K]+ 498.08691 211.0
[M+H-H2O]+ 442.12101 198.4
[M+HCOO]- 504.12195 222.1
[M+CH3COO]- 518.13760 234.9
[M+Na-2H]- 480.09842 208.7
[M]+ 459.12320 215.9
[M]- 459.12430 215.9
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.