PubChemLite - Schembl6700186 (C28H24ClF2N3O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC(=C(C=C5)F)F

InChI

InChI=1S/C28H24ClF2N3O3/c29-20-4-1-18(2-5-20)15-32-28(36)23-17-34(21-6-7-24(30)25(31)14-21)26-8-3-19(13-22(26)27(23)35)16-33-9-11-37-12-10-33/h1-8,13-14,17H,9-12,15-16H2,(H,32,36)

InChIKey

LVCNCTJUCDJQCX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3,4-difluorophenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

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]+	524.15468	228.8
[M+Na]+	546.13662	236.1
[M-H]-	522.14012	236.6
[M+NH4]+	541.18122	231.1
[M+K]+	562.11056	228.0
[M+H-H2O]+	506.14466	213.1
[M+HCOO]-	568.14560	236.1
[M+CH3COO]-	582.16125	234.2
[M+Na-2H]-	544.12207	226.8
[M]+	523.14685	227.9
[M]-	523.14795	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.15468

228.8

[M+Na]+

546.13662

236.1

[M-H]-

522.14012

236.6

[M+NH4]+

541.18122

231.1

[M+K]+

562.11056

228.0

[M+H-H2O]+

506.14466

213.1

[M+HCOO]-

568.14560

236.1

[M+CH3COO]-

582.16125

234.2

[M+Na-2H]-

544.12207

226.8

[M]+

523.14685

227.9

[M]-

523.14795

227.9

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

Schembl6700186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe