PubChemLite - Schembl7165677 (C23H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C4C(=CC=C3)OCO4)Cl)OC

InChI

InChI=1S/C23H20ClN3O5S/c1-29-19-11-20(30-2)17(10-16(19)24)27-23(33)26-14-8-6-13(7-9-14)25-22(28)15-4-3-5-18-21(15)32-12-31-18/h3-11H,12H2,1-2H3,(H,25,28)(H2,26,27,33)

InChIKey

JDEOXVMKPYNKBM-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-1,3-benzodioxole-4-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]+	486.08848	215.5
[M+Na]+	508.07042	221.9
[M-H]-	484.07392	227.8
[M+NH4]+	503.11502	223.6
[M+K]+	524.04436	219.0
[M+H-H2O]+	468.07846	207.9
[M+HCOO]-	530.07940	228.4
[M+CH3COO]-	544.09505	224.2
[M+Na-2H]-	506.05587	216.5
[M]+	485.08065	223.6
[M]-	485.08175	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.08848

215.5

[M+Na]+

508.07042

221.9

[M-H]-

484.07392

227.8

[M+NH4]+

503.11502

223.6

[M+K]+

524.04436

219.0

[M+H-H2O]+

468.07846

207.9

[M+HCOO]-

530.07940

228.4

[M+CH3COO]-

544.09505

224.2

[M+Na-2H]-

506.05587

216.5

[M]+

485.08065

223.6

[M]-

485.08175

223.6

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

Schembl7165677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe