CID 2063980

355421-84-0

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=C(C=CC(=C4)C)C
InChI
InChI=1S/C27H22BrNO3/c1-16-5-8-19(9-6-16)25-14-23(22-13-20(28)10-11-24(22)29-25)27(31)32-15-26(30)21-12-17(2)4-7-18(21)3/h4-14H,15H2,1-3H3
InChIKey
IJHJYXUXIAOWAN-UHFFFAOYSA-N
Compound name
[2-(2,5-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 203.9
[M+Na]+ 510.06752 211.4
[M+NH4]+ 505.11212 207.7
[M+K]+ 526.04146 208.5
[M-H]- 486.07102 208.5
[M+Na-2H]- 508.05297 209.5
[M]+ 487.07775 205.4
[M]- 487.07885 205.4
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.