PubChemLite - Schembl6811289 (C29H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4)Cl)OC

InChI

InChI=1S/C29H26ClN3O4S/c1-35-26-17-27(36-2)25(16-24(26)30)33-29(38)32-22-13-11-21(12-14-22)31-28(34)20-9-6-10-23(15-20)37-18-19-7-4-3-5-8-19/h3-17H,18H2,1-2H3,(H,31,34)(H2,32,33,38)

InChIKey

UTWOGADCMOFQCD-UHFFFAOYSA-N

Compound name

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

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]+	548.14052	229.4
[M+Na]+	570.12246	233.6
[M-H]-	546.12596	241.1
[M+NH4]+	565.16706	233.9
[M+K]+	586.09640	226.8
[M+H-H2O]+	530.13050	218.2
[M+HCOO]-	592.13144	243.6
[M+CH3COO]-	606.14709	252.9
[M+Na-2H]-	568.10791	229.2
[M]+	547.13269	235.6
[M]-	547.13379	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.14052

229.4

[M+Na]+

570.12246

233.6

[M-H]-

546.12596

241.1

[M+NH4]+

565.16706

233.9

[M+K]+

586.09640

226.8

[M+H-H2O]+

530.13050

218.2

[M+HCOO]-

592.13144

243.6

[M+CH3COO]-

606.14709

252.9

[M+Na-2H]-

568.10791

229.2

[M]+

547.13269

235.6

[M]-

547.13379

235.6

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

Schembl6811289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe