CID 3736962

355429-31-1

Structural Information

Molecular Formula
C31H29BrClNO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C31H29BrClNO3/c1-2-3-4-5-6-7-21-8-10-23(11-9-21)30(35)20-37-31(36)27-19-29(22-12-15-25(33)16-13-22)34-28-17-14-24(32)18-26(27)28/h8-19H,2-7,20H2,1H3
InChIKey
JQLMBEMTEVLVEG-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1019 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.10918 234.6
[M+Na]+ 600.09112 242.8
[M-H]- 576.09462 244.3
[M+NH4]+ 595.13572 242.3
[M+K]+ 616.06506 228.1
[M+H-H2O]+ 560.09916 229.7
[M+HCOO]- 622.10010 244.4
[M+CH3COO]- 636.11575 248.5
[M+Na-2H]- 598.07657 233.3
[M]+ 577.10135 259.1
[M]- 577.10245 259.1
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.