CID 3294888

1-(4-methylphenyl)-1-oxopropan-2-yl 6-bromo-2-phenylquinoline-4-carboxylate

Structural Information

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

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.06993 207.8
[M+Na]+ 496.05187 216.0
[M-H]- 472.05537 218.5
[M+NH4]+ 491.09647 218.3
[M+K]+ 512.02581 204.2
[M+H-H2O]+ 456.05991 203.7
[M+HCOO]- 518.06085 222.7
[M+CH3COO]- 532.07650 217.7
[M+Na-2H]- 494.03732 209.1
[M]+ 473.06210 227.6
[M]- 473.06320 227.6
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.