PubChemLite - Schembl1046901 (C27H23Cl2NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O

InChI

InChI=1S/C27H23Cl2NO3/c28-23-11-6-10-20(25(23)29)15-19-12-13-24-21(16-19)26(31)22(27(32)33)17-30(24)14-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-13,16-17H,4-5,9,14-15H2,(H,32,33)

InChIKey

PGOZZNYAMTZJAU-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(4-phenylbutyl)quinoline-3-carboxylic acid

Related CIDs

2D Structure

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]+	480.11278	213.1
[M+Na]+	502.09472	222.3
[M-H]-	478.09822	220.0
[M+NH4]+	497.13932	221.0
[M+K]+	518.06866	212.9
[M+H-H2O]+	462.10276	202.8
[M+HCOO]-	524.10370	221.1
[M+CH3COO]-	538.11935	220.9
[M+Na-2H]-	500.08017	212.5
[M]+	479.10495	219.6
[M]-	479.10605	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.11278

213.1

[M+Na]+

502.09472

222.3

[M-H]-

478.09822

220.0

[M+NH4]+

497.13932

221.0

[M+K]+

518.06866

212.9

[M+H-H2O]+

462.10276

202.8

[M+HCOO]-

524.10370

221.1

[M+CH3COO]-

538.11935

220.9

[M+Na-2H]-

500.08017

212.5

[M]+

479.10495

219.6

[M]-

479.10605

219.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1046901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe