CID 3756729

355825-65-9

Structural Information

Molecular Formula
C27H22BrNO3
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=NC3=C(C=CC=C23)C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C27H22BrNO3/c1-16-7-9-20(10-8-16)26(30)18(3)32-27(31)23-15-24(19-11-13-21(28)14-12-19)29-25-17(2)5-4-6-22(23)25/h4-15,18H,1-3H3
InChIKey
HIDVOQGDFRAOFW-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-bromophenyl)-8-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]+ 488.085576 212.0
[M+Na]+ 510.067518 220.7
[M-H]- 486.071024 222.9
[M+NH4]+ 505.112123 222.2
[M+K]+ 526.041458 208.8
[M+H-H2O]+ 470.075560 207.8
[M+HCOO]- 532.076501 226.6
[M+CH3COO]- 546.092151 235.9
[M+Na-2H]- 508.052966 212.1
[M]+ 487.07775142 232.6
[M]- 487.07884858 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.