CID 4252962

355429-12-8

Structural Information

Molecular Formula
C27H22BrNO3
SMILES
CCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C(C=CC=C23)C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C27H22BrNO3/c1-3-18-7-9-20(10-8-18)25(30)16-32-27(31)23-15-24(19-11-13-21(28)14-12-19)29-26-17(2)5-4-6-22(23)26/h4-15H,3,16H2,1-2H3
InChIKey
NWQMLHVPVKUWAU-UHFFFAOYSA-N
Compound name
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0783 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.085576 212.8
[M+Na]+ 510.067518 221.8
[M-H]- 486.071024 223.6
[M+NH4]+ 505.112123 223.1
[M+K]+ 526.041458 209.3
[M+H-H2O]+ 470.075560 208.3
[M+HCOO]- 532.076501 228.3
[M+CH3COO]- 546.092151 222.7
[M+Na-2H]- 508.052966 213.8
[M]+ 487.07775142 233.8
[M]- 487.07884858 233.8
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.