CID 1739327

3,4-dimethylphenyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C24H18BrNO2
SMILES
CC1=C(C=C(C=C1)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br)C
InChI
InChI=1S/C24H18BrNO2/c1-15-7-12-19(13-16(15)2)28-24(27)21-14-23(17-8-10-18(25)11-9-17)26-22-6-4-3-5-20(21)22/h3-14H,1-2H3
InChIKey
PCTDDPUSZMAIBF-UHFFFAOYSA-N
Compound name
(3,4-dimethylphenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0521 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.05938 198.3
[M+Na]+ 454.04132 209.1
[M-H]- 430.04482 209.7
[M+NH4]+ 449.08592 211.3
[M+K]+ 470.01526 196.4
[M+H-H2O]+ 414.04936 194.6
[M+HCOO]- 476.05030 215.6
[M+CH3COO]- 490.06595 209.8
[M+Na-2H]- 452.02677 201.9
[M]+ 431.05155 218.5
[M]- 431.05265 218.5
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.