CID 1739420

Pentyl 2-(4-bromophenyl)-8-methyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C22H22BrNO2
SMILES
CCCCCOC(=O)C1=CC(=NC2=C(C=CC=C12)C)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H22BrNO2/c1-3-4-5-13-26-22(25)19-14-20(16-9-11-17(23)12-10-16)24-21-15(2)7-6-8-18(19)21/h6-12,14H,3-5,13H2,1-2H3
InChIKey
VMFVGPNQOVIUKI-UHFFFAOYSA-N
Compound name
pentyl 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0834 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09068 193.0
[M+Na]+ 434.07262 203.1
[M-H]- 410.07612 201.2
[M+NH4]+ 429.11722 207.3
[M+K]+ 450.04656 190.3
[M+H-H2O]+ 394.08066 190.0
[M+HCOO]- 456.08160 210.0
[M+CH3COO]- 470.09725 221.8
[M+Na-2H]- 432.05807 196.3
[M]+ 411.08285 215.1
[M]- 411.08395 215.1
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.