PubChemLite - Schembl6699609 (C25H26ClN3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H26ClN3O3/c26-19-4-1-17(2-5-19)14-27-25(31)22-16-29(20-6-7-20)23-8-3-18(13-21(23)24(22)30)15-28-9-11-32-12-10-28/h1-5,8,13,16,20H,6-7,9-12,14-15H2,(H,27,31)

InChIKey

BSXLCCXYTKPQTC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-cyclopropyl-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]+	452.17354	208.7
[M+Na]+	474.15548	215.9
[M-H]-	450.15898	218.7
[M+NH4]+	469.20008	209.9
[M+K]+	490.12942	209.3
[M+H-H2O]+	434.16352	197.1
[M+HCOO]-	496.16446	219.3
[M+CH3COO]-	510.18011	215.5
[M+Na-2H]-	472.14093	209.2
[M]+	451.16571	211.3
[M]-	451.16681	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.17354

208.7

[M+Na]+

474.15548

215.9

[M-H]-

450.15898

218.7

[M+NH4]+

469.20008

209.9

[M+K]+

490.12942

209.3

[M+H-H2O]+

434.16352

197.1

[M+HCOO]-

496.16446

219.3

[M+CH3COO]-

510.18011

215.5

[M+Na-2H]-

472.14093

209.2

[M]+

451.16571

211.3

[M]-

451.16681

211.3

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

Schembl6699609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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