CID 2906217

1-methyl-2-oxo-2-phenylethyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C25H18BrNO3
SMILES
CC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H18BrNO3/c1-16(24(28)18-7-3-2-4-8-18)30-25(29)21-15-23(17-11-13-19(26)14-12-17)27-22-10-6-5-9-20(21)22/h2-16H,1H3
InChIKey
ITVOTJOHANNQNW-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylpropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.047 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05428 203.4
[M+Na]+ 482.03622 211.3
[M-H]- 458.03972 214.0
[M+NH4]+ 477.08082 214.2
[M+K]+ 498.01016 199.6
[M+H-H2O]+ 442.04426 199.5
[M+HCOO]- 504.04520 218.7
[M+CH3COO]- 518.06085 213.4
[M+Na-2H]- 480.02167 205.9
[M]+ 459.04645 222.6
[M]- 459.04755 222.6
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.