CID 3844309

355419-69-1

Structural Information

Molecular Formula
C23H24BrNO2
SMILES
CCCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C23H24BrNO2/c1-2-3-4-5-9-14-27-23(26)20-16-22(17-10-7-6-8-11-17)25-21-13-12-18(24)15-19(20)21/h6-8,10-13,15-16H,2-5,9,14H2,1H3
InChIKey
XKBYNATYMHDUDL-UHFFFAOYSA-N
Compound name
heptyl 6-bromo-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09903 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10631 197.7
[M+Na]+ 448.08825 206.5
[M-H]- 424.09175 205.3
[M+NH4]+ 443.13285 211.1
[M+K]+ 464.06219 193.5
[M+H-H2O]+ 408.09629 194.4
[M+HCOO]- 470.09723 214.4
[M+CH3COO]- 484.11288 223.4
[M+Na-2H]- 446.07370 201.2
[M]+ 425.09848 219.6
[M]- 425.09958 219.6
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.