CID 1739383

355421-81-7

Structural Information

Molecular Formula
C27H22BrNO3
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=CC(=C(C=C4)C)C
InChI
InChI=1S/C27H22BrNO3/c1-16-4-7-19(8-5-16)25-14-23(22-13-21(28)10-11-24(22)29-25)27(31)32-15-26(30)20-9-6-17(2)18(3)12-20/h4-14H,15H2,1-3H3
InChIKey
SNPBKIOTPGYCET-UHFFFAOYSA-N
Compound name
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-(4-methylphenyl)quinoline-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 212.6
[M+Na]+ 510.06752 222.4
[M-H]- 486.07102 223.8
[M+NH4]+ 505.11212 223.2
[M+K]+ 526.04146 210.0
[M+H-H2O]+ 470.07556 208.2
[M+HCOO]- 532.07650 228.0
[M+CH3COO]- 546.09215 236.2
[M+Na-2H]- 508.05297 213.0
[M]+ 487.07775 234.0
[M]- 487.07885 234.0
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.