PubChemLite - Schembl6670004 (C26H30ClN3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)CCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H30ClN3O4S/c1-35(33)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)17-29-10-12-34-13-11-29/h3-8,15,18H,2,9-14,16-17H2,1H3,(H,28,32)

InChIKey

GSMSYORRQFIJSN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-methylsulfinylpropyl)-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]+	516.17183	220.9
[M+Na]+	538.15377	225.6
[M-H]-	514.15727	227.9
[M+NH4]+	533.19837	224.5
[M+K]+	554.12771	219.5
[M+H-H2O]+	498.16181	210.0
[M+HCOO]-	560.16275	225.2
[M+CH3COO]-	574.17840	243.2
[M+Na-2H]-	536.13922	219.1
[M]+	515.16400	225.5
[M]-	515.16510	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17183

220.9

[M+Na]+

538.15377

225.6

[M-H]-

514.15727

227.9

[M+NH4]+

533.19837

224.5

[M+K]+

554.12771

219.5

[M+H-H2O]+

498.16181

210.0

[M+HCOO]-

560.16275

225.2

[M+CH3COO]-

574.17840

243.2

[M+Na-2H]-

536.13922

219.1

[M]+

515.16400

225.5

[M]-

515.16510

225.5

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

Schembl6670004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe