CID 3431383

355419-68-0

Structural Information

Molecular Formula
C22H22BrNO2
SMILES
CCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C22H22BrNO2/c1-2-3-4-8-13-26-22(25)19-15-21(16-9-6-5-7-10-16)24-20-12-11-17(23)14-18(19)20/h5-7,9-12,14-15H,2-4,8,13H2,1H3
InChIKey
SESYIFYCAAZCAB-UHFFFAOYSA-N
Compound name
hexyl 6-bromo-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0834 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09068 193.1
[M+Na]+ 434.07262 202.4
[M-H]- 410.07612 200.9
[M+NH4]+ 429.11722 207.1
[M+K]+ 450.04656 189.6
[M+H-H2O]+ 394.08066 190.1
[M+HCOO]- 456.08160 210.2
[M+CH3COO]- 470.09725 220.6
[M+Na-2H]- 432.05807 197.1
[M]+ 411.08285 214.8
[M]- 411.08395 214.8
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.