CID 3731455

355421-53-3

Structural Information

Molecular Formula
C25H17Br2NO3
SMILES
CC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H17Br2NO3/c1-15(24(29)17-5-3-2-4-6-17)31-25(30)21-14-23(16-7-9-18(26)10-8-16)28-22-12-11-19(27)13-20(21)22/h2-15H,1H3
InChIKey
GCMDAKZGYQKLIE-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.9575 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.96478 199.2
[M+Na]+ 559.94672 206.0
[M-H]- 535.95022 209.2
[M+NH4]+ 554.99132 209.1
[M+K]+ 575.92066 192.2
[M+H-H2O]+ 519.95476 204.8
[M+HCOO]- 581.95570 210.0
[M+CH3COO]- 595.97135 208.6
[M+Na-2H]- 557.93217 201.0
[M]+ 536.95695 233.7
[M]- 536.95805 233.7
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.