CID 3862497

355826-54-9

Structural Information

Molecular Formula
C27H22BrNO3
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=C2C=C(C=C3)C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C27H22BrNO3/c1-16-4-7-20(8-5-16)26(30)18(3)32-27(31)23-15-25(19-9-11-21(28)12-10-19)29-24-13-6-17(2)14-22(23)24/h4-15,18H,1-3H3
InChIKey
YLHWLZAPZAJQFZ-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-bromophenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0783 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.08558 212.0
[M+Na]+ 510.06752 220.7
[M-H]- 486.07102 222.9
[M+NH4]+ 505.11212 222.2
[M+K]+ 526.04146 208.8
[M+H-H2O]+ 470.07556 207.8
[M+HCOO]- 532.07650 226.6
[M+CH3COO]- 546.09215 235.9
[M+Na-2H]- 508.05297 212.1
[M]+ 487.07775 232.6
[M]- 487.07885 232.6
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.