CID 1739325

4-methylphenyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C23H16BrNO2
SMILES
CC1=CC=C(C=C1)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H16BrNO2/c1-15-6-12-18(13-7-15)27-23(26)20-14-22(16-8-10-17(24)11-9-16)25-21-5-3-2-4-19(20)21/h2-14H,1H3
InChIKey
GJCDHWDHERLPQR-UHFFFAOYSA-N
Compound name
(4-methylphenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.03644 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.04372 193.7
[M+Na]+ 440.02566 204.2
[M-H]- 416.02916 205.0
[M+NH4]+ 435.07026 207.0
[M+K]+ 455.99960 191.6
[M+H-H2O]+ 400.03370 190.2
[M+HCOO]- 462.03464 211.4
[M+CH3COO]- 476.05029 205.4
[M+Na-2H]- 438.01111 198.6
[M]+ 417.03589 213.3
[M]- 417.03699 213.3
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.