CID 1833062

355421-29-3

Structural Information

Molecular Formula
C23H24BrNO3
SMILES
CCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H24BrNO3/c1-3-4-5-6-13-28-23(26)20-15-22(16-7-10-18(27-2)11-8-16)25-21-12-9-17(24)14-19(20)21/h7-12,14-15H,3-6,13H2,1-2H3
InChIKey
RYQHZGHRKFPSDK-UHFFFAOYSA-N
Compound name
hexyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.09396 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10124 200.2
[M+Na]+ 464.08318 209.6
[M-H]- 440.08668 208.1
[M+NH4]+ 459.12778 213.2
[M+K]+ 480.05712 197.3
[M+H-H2O]+ 424.09122 196.8
[M+HCOO]- 486.09216 217.0
[M+CH3COO]- 500.10781 226.4
[M+Na-2H]- 462.06863 203.1
[M]+ 441.09341 223.8
[M]- 441.09451 223.8
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.