CID 1943888

355419-75-9

Structural Information

Molecular Formula
C22H21BrClNO2
SMILES
CCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H21BrClNO2/c1-2-3-4-5-12-27-22(26)19-14-21(15-6-9-17(24)10-7-15)25-20-11-8-16(23)13-18(19)20/h6-11,13-14H,2-5,12H2,1H3
InChIKey
WWHZJOPVUAMHKU-UHFFFAOYSA-N
Compound name
hexyl 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04443 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05171 197.4
[M+Na]+ 468.03365 208.6
[M-H]- 444.03715 205.4
[M+NH4]+ 463.07825 211.4
[M+K]+ 484.00759 194.2
[M+H-H2O]+ 428.04169 195.0
[M+HCOO]- 490.04263 210.1
[M+CH3COO]- 504.05828 225.0
[M+Na-2H]- 466.01910 200.5
[M]+ 445.04388 221.7
[M]- 445.04498 221.7
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.