PubChemLite - Schembl6670482 (C26H30ClN3O3S)

Structural Information

Molecular Formula

SMILES

CSCCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H30ClN3O3S/c1-34-14-2-9-30-18-23(26(32)28-16-19-3-6-21(27)7-4-19)25(31)22-15-20(5-8-24(22)30)17-29-10-12-33-13-11-29/h3-8,15,18H,2,9-14,16-17H2,1H3,(H,28,32)

InChIKey

MHCZWXFBROCCGE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)-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]+	500.17693	219.2
[M+Na]+	522.15887	224.5
[M-H]-	498.16237	226.1
[M+NH4]+	517.20347	223.8
[M+K]+	538.13281	217.5
[M+H-H2O]+	482.16691	208.1
[M+HCOO]-	544.16785	224.2
[M+CH3COO]-	558.18350	225.2
[M+Na-2H]-	520.14432	218.0
[M]+	499.16910	223.6
[M]-	499.17020	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17693

219.2

[M+Na]+

522.15887

224.5

[M-H]-

498.16237

226.1

[M+NH4]+

517.20347

223.8

[M+K]+

538.13281

217.5

[M+H-H2O]+

482.16691

208.1

[M+HCOO]-

544.16785

224.2

[M+CH3COO]-

558.18350

225.2

[M+Na-2H]-

520.14432

218.0

[M]+

499.16910

223.6

[M]-

499.17020

223.6

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

Schembl6670482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe