PubChemLite - Schembl6668604 (C27H30ClN3O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCC1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H30ClN3O5S/c28-21-4-1-19(2-5-21)16-29-27(33)24-18-31(22-7-13-37(34,35)14-8-22)25-6-3-20(15-23(25)26(24)32)17-30-9-11-36-12-10-30/h1-6,15,18,22H,7-14,16-17H2,(H,29,33)

InChIKey

XLKHLFXWJUMUII-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)-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]+	544.16678	224.7
[M+Na]+	566.14872	229.4
[M-H]-	542.15222	234.1
[M+NH4]+	561.19332	228.4
[M+K]+	582.12266	224.0
[M+H-H2O]+	526.15676	212.8
[M+HCOO]-	588.15770	227.0
[M+CH3COO]-	602.17335	229.8
[M+Na-2H]-	564.13417	224.0
[M]+	543.15895	225.0
[M]-	543.16005	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.16678

224.7

[M+Na]+

566.14872

229.4

[M-H]-

542.15222

234.1

[M+NH4]+

561.19332

228.4

[M+K]+

582.12266

224.0

[M+H-H2O]+

526.15676

212.8

[M+HCOO]-

588.15770

227.0

[M+CH3COO]-

602.17335

229.8

[M+Na-2H]-

564.13417

224.0

[M]+

543.15895

225.0

[M]-

543.16005

225.0

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

Schembl6668604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe