CID 5275537

Chembl345331

Structural Information

Molecular Formula
C24H15BrCl3NO2
SMILES
CC1=CC(=CC2=C1N=C(C=C2C(=O)OCC3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C24H15BrCl3NO2/c1-13-8-17(26)10-18-19(24(30)31-12-14-2-7-20(27)21(28)9-14)11-22(29-23(13)18)15-3-5-16(25)6-4-15/h2-11H,12H2,1H3
InChIKey
VNPWROBHJGLIMQ-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methyl 2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

532.9352 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.94248 207.1
[M+Na]+ 555.92442 221.2
[M-H]- 531.92792 216.7
[M+NH4]+ 550.96902 218.5
[M+K]+ 571.89836 206.4
[M+H-H2O]+ 515.93246 204.8
[M+HCOO]- 577.93340 210.4
[M+CH3COO]- 591.94905 217.5
[M+Na-2H]- 553.90987 208.1
[M]+ 532.93465 231.8
[M]- 532.93575 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe