CID 3022174

3-quinolinecarbonyl chloride, 4,7-dichloro-2-phenyl-

Structural Information

Molecular Formula

C₁₆H₈Cl₃NO

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C(=C2C(=O)Cl)Cl

InChI

InChI=1S/C16H8Cl3NO/c17-10-6-7-11-12(8-10)20-15(9-4-2-1-3-5-9)13(14(11)18)16(19)21/h1-8H

InChIKey

YHSJJXITYYZGGY-UHFFFAOYSA-N

Compound name

4,7-dichloro-2-phenylquinoline-3-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 334.96713 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.974406	167.7
[M+Na]+	357.956348	179.4
[M-H]-	333.959854	172.3
[M+NH4]+	353.000953	182.7
[M+K]+	373.930288	171.6
[M+H-H2O]+	317.964390	161.1
[M+HCOO]-	379.965331	174.0
[M+CH3COO]-	393.980981	178.8
[M+Na-2H]-	355.941796	171.4
[M]+	334.96658142	172.3
[M]-	334.96767858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.