PubChemLite - Schembl7694561 (C23H23ClN4O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)NS(=O)(=O)C)Cl)OC

InChI

InChI=1S/C23H23ClN4O5S2/c1-32-20-13-21(33-2)19(12-18(20)24)27-23(34)26-16-9-7-15(8-10-16)25-22(29)14-5-4-6-17(11-14)28-35(3,30)31/h4-13,28H,1-3H3,(H,25,29)(H2,26,27,34)

InChIKey

GUFPKTJEOVYWQR-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-(methanesulfonamido)benzamide

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]+	535.08711	219.6
[M+Na]+	557.06905	223.8
[M-H]-	533.07255	228.1
[M+NH4]+	552.11365	224.8
[M+K]+	573.04299	216.9
[M+H-H2O]+	517.07709	210.6
[M+HCOO]-	579.07803	228.8
[M+CH3COO]-	593.09368	249.9
[M+Na-2H]-	555.05450	222.0
[M]+	534.07928	225.5
[M]-	534.08038	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.08711

219.6

[M+Na]+

557.06905

223.8

[M-H]-

533.07255

228.1

[M+NH4]+

552.11365

224.8

[M+K]+

573.04299

216.9

[M+H-H2O]+

517.07709

210.6

[M+HCOO]-

579.07803

228.8

[M+CH3COO]-

593.09368

249.9

[M+Na-2H]-

555.05450

222.0

[M]+

534.07928

225.5

[M]-

534.08038

225.5

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

Schembl7694561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe