CID 3676844

355826-56-1

Structural Information

Molecular Formula
C27H22ClNO3
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=C2C=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H22ClNO3/c1-16-4-7-20(8-5-16)26(30)18(3)32-27(31)23-15-25(19-9-11-21(28)12-10-19)29-24-13-6-17(2)14-22(23)24/h4-15,18H,1-3H3
InChIKey
QWRMNZAAMNAXND-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1288 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13608 206.6
[M+Na]+ 466.11802 214.4
[M-H]- 442.12152 215.6
[M+NH4]+ 461.16262 215.7
[M+K]+ 482.09196 207.6
[M+H-H2O]+ 426.12606 195.9
[M+HCOO]- 488.12700 219.2
[M+CH3COO]- 502.14265 215.3
[M+Na-2H]- 464.10347 205.8
[M]+ 443.12825 211.8
[M]- 443.12935 211.8
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.