CID 1739370

Butyl 6-bromo-2-(4-methoxyphenyl)-4-quinolinecarboxylate

Structural Information

Molecular Formula
C21H20BrNO3
SMILES
CCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H20BrNO3/c1-3-4-11-26-21(24)18-13-20(14-5-8-16(25-2)9-6-14)23-19-10-7-15(22)12-17(18)19/h5-10,12-13H,3-4,11H2,1-2H3
InChIKey
XWMFFJPLXKGFLW-UHFFFAOYSA-N
Compound name
butyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.06265 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06993 191.1
[M+Na]+ 436.05187 201.4
[M-H]- 412.05537 199.4
[M+NH4]+ 431.09647 205.1
[M+K]+ 452.02581 189.5
[M+H-H2O]+ 396.05991 188.0
[M+HCOO]- 458.06085 208.5
[M+CH3COO]- 472.07650 221.0
[M+Na-2H]- 434.03732 195.0
[M]+ 413.06210 214.1
[M]- 413.06320 214.1
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.