CID 1956671

355419-76-0

Structural Information

Molecular Formula
C23H23BrClNO2
SMILES
CCCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H23BrClNO2/c1-2-3-4-5-6-13-28-23(27)20-15-22(16-7-10-18(25)11-8-16)26-21-12-9-17(24)14-19(20)21/h7-12,14-15H,2-6,13H2,1H3
InChIKey
UOHBGDUCEXKKIC-UHFFFAOYSA-N
Compound name
heptyl 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.06006 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.06734 202.0
[M+Na]+ 482.04928 212.8
[M-H]- 458.05278 209.8
[M+NH4]+ 477.09388 215.4
[M+K]+ 498.02322 198.1
[M+H-H2O]+ 442.05732 199.4
[M+HCOO]- 504.05826 214.4
[M+CH3COO]- 518.07391 227.7
[M+Na-2H]- 480.03473 204.6
[M]+ 459.05951 226.5
[M]- 459.06061 226.5
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.