CID 1619089

Benzyl 2-(4-bromophenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C23H16BrNO2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H16BrNO2/c24-18-12-10-17(11-13-18)22-14-20(19-8-4-5-9-21(19)25-22)23(26)27-15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKey
XWUJMHNOKDGDSM-UHFFFAOYSA-N
Compound name
benzyl 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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.04372 193.6
[M+Na]+ 440.02566 203.2
[M-H]- 416.02916 204.5
[M+NH4]+ 435.07026 206.5
[M+K]+ 455.99960 190.6
[M+H-H2O]+ 400.03370 190.0
[M+HCOO]- 462.03464 211.3
[M+CH3COO]- 476.05029 204.9
[M+Na-2H]- 438.01111 199.1
[M]+ 417.03589 212.7
[M]- 417.03699 212.7
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.