CID 1739382

2-(3,4-dimethylphenyl)-2-oxoethyl 6-bromo-2-phenyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C26H20BrNO3
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=CC=C4)C
InChI
InChI=1S/C26H20BrNO3/c1-16-8-9-19(12-17(16)2)25(29)15-31-26(30)22-14-24(18-6-4-3-5-7-18)28-23-11-10-20(27)13-21(22)23/h3-14H,15H2,1-2H3
InChIKey
ABGFJSWFVWQZCR-UHFFFAOYSA-N
Compound name
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.06265 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.06993 208.3
[M+Na]+ 496.05187 217.7
[M-H]- 472.05537 219.3
[M+NH4]+ 491.09647 219.2
[M+K]+ 512.02581 205.4
[M+H-H2O]+ 456.05991 204.0
[M+HCOO]- 518.06085 224.1
[M+CH3COO]- 532.07650 218.6
[M+Na-2H]- 494.03732 209.9
[M]+ 473.06210 229.1
[M]- 473.06320 229.1
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.