PubChemLite - Schembl7940984 (C24H24ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H24ClN3O3/c1-27(2)11-12-28-16-21(24(31)26-15-18-5-8-19(25)9-6-18)23(30)20-14-17(4-3-13-29)7-10-22(20)28/h5-10,14,16,29H,11-13,15H2,1-2H3,(H,26,31)

InChIKey

JNUKBDAOLYGGEZ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)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]+	438.15788	209.6
[M+Na]+	460.13982	219.1
[M-H]-	436.14332	212.4
[M+NH4]+	455.18442	217.6
[M+K]+	476.11376	209.8
[M+H-H2O]+	420.14786	194.5
[M+HCOO]-	482.14880	219.7
[M+CH3COO]-	496.16445	237.0
[M+Na-2H]-	458.12527	208.4
[M]+	437.15005	208.3
[M]-	437.15115	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15788

209.6

[M+Na]+

460.13982

219.1

[M-H]-

436.14332

212.4

[M+NH4]+

455.18442

217.6

[M+K]+

476.11376

209.8

[M+H-H2O]+

420.14786

194.5

[M+HCOO]-

482.14880

219.7

[M+CH3COO]-

496.16445

237.0

[M+Na-2H]-

458.12527

208.4

[M]+

437.15005

208.3

[M]-

437.15115

208.3

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

Schembl7940984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe