PubChemLite - Schembl6700037 (C24H23ClN2O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(C=C3)C#CCO)CCOCCO)Cl

InChI

InChI=1S/C24H23ClN2O5/c25-19-6-3-18(4-7-19)15-26-24(31)21-16-27(9-12-32-13-11-29)22-8-5-17(2-1-10-28)14-20(22)23(21)30/h3-8,14,16,28-29H,9-13,15H2,(H,26,31)

InChIKey

VGZBAYIHPSLULR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-6-(3-hydroxyprop-1-ynyl)-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]+	455.13683	209.0
[M+Na]+	477.11877	218.6
[M-H]-	453.12227	209.7
[M+NH4]+	472.16337	215.5
[M+K]+	493.09271	208.9
[M+H-H2O]+	437.12681	194.4
[M+HCOO]-	499.12775	217.0
[M+CH3COO]-	513.14340	231.6
[M+Na-2H]-	475.10422	208.2
[M]+	454.12900	208.3
[M]-	454.13010	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13683

209.0

[M+Na]+

477.11877

218.6

[M-H]-

453.12227

209.7

[M+NH4]+

472.16337

215.5

[M+K]+

493.09271

208.9

[M+H-H2O]+

437.12681

194.4

[M+HCOO]-

499.12775

217.0

[M+CH3COO]-

513.14340

231.6

[M+Na-2H]-

475.10422

208.2

[M]+

454.12900

208.3

[M]-

454.13010

208.3

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

Schembl6700037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe