PubChemLite - Schembl7163654 (C28H24ClN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)Cl)OC

InChI

InChI=1S/C28H24ClN3O3S/c1-34-25-17-26(35-2)24(16-23(25)29)32-28(36)31-20-14-12-19(13-15-20)30-27(33)22-11-7-6-10-21(22)18-8-4-3-5-9-18/h3-17H,1-2H3,(H,30,33)(H2,31,32,36)

InChIKey

LAHUHZZLCQZWBP-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-phenylbenzamide

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]+	518.12998	223.0
[M+Na]+	540.11192	228.1
[M-H]-	516.11542	235.0
[M+NH4]+	535.15652	228.9
[M+K]+	556.08586	220.6
[M+H-H2O]+	500.11996	212.3
[M+HCOO]-	562.12090	237.4
[M+CH3COO]-	576.13655	230.1
[M+Na-2H]-	538.09737	222.9
[M]+	517.12215	227.7
[M]-	517.12325	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.12998

223.0

[M+Na]+

540.11192

228.1

[M-H]-

516.11542

235.0

[M+NH4]+

535.15652

228.9

[M+K]+

556.08586

220.6

[M+H-H2O]+

500.11996

212.3

[M+HCOO]-

562.12090

237.4

[M+CH3COO]-

576.13655

230.1

[M+Na-2H]-

538.09737

222.9

[M]+

517.12215

227.7

[M]-

517.12325

227.7

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

Schembl7163654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe