CID 3394546

355420-97-2

Structural Information

Molecular Formula
C28H24BrNO3
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC(=C(C=C4)C)C
InChI
InChI=1S/C28H24BrNO3/c1-16-5-8-20(9-6-16)27(31)19(4)33-28(32)24-15-26(21-10-7-17(2)18(3)13-21)30-25-12-11-22(29)14-23(24)25/h5-15,19H,1-4H3
InChIKey
KANKBZPSPXHMSG-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(3,4-dimethylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.09396 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10124 216.2
[M+Na]+ 524.08318 225.1
[M-H]- 500.08668 227.2
[M+NH4]+ 519.12778 226.1
[M+K]+ 540.05712 213.2
[M+H-H2O]+ 484.09122 211.8
[M+HCOO]- 546.09216 230.3
[M+CH3COO]- 560.10781 239.7
[M+Na-2H]- 522.06863 215.1
[M]+ 501.09341 237.4
[M]- 501.09451 237.4
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.