PubChemLite - Schembl6815870 (C24H22ClN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22ClN3O6S/c1-32-20-12-21(33-2)19(11-18(20)25)28-24(35)27-16-8-6-15(7-9-16)26-23(31)14-4-3-5-17(10-14)34-13-22(29)30/h3-12H,13H2,1-2H3,(H,26,31)(H,29,30)(H2,27,28,35)

InChIKey

GTJVLFSLUFRLKN-UHFFFAOYSA-N

Compound name

2-[3-[[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]carbamoyl]phenoxy]acetic acid

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]+	516.09908	216.8
[M+Na]+	538.08102	220.7
[M-H]-	514.08452	224.9
[M+NH4]+	533.12562	222.2
[M+K]+	554.05496	215.9
[M+H-H2O]+	498.08906	207.5
[M+HCOO]-	560.09000	229.6
[M+CH3COO]-	574.10565	245.4
[M+Na-2H]-	536.06647	215.7
[M]+	515.09125	223.8
[M]-	515.09235	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.09908

216.8

[M+Na]+

538.08102

220.7

[M-H]-

514.08452

224.9

[M+NH4]+

533.12562

222.2

[M+K]+

554.05496

215.9

[M+H-H2O]+

498.08906

207.5

[M+HCOO]-

560.09000

229.6

[M+CH3COO]-

574.10565

245.4

[M+Na-2H]-

536.06647

215.7

[M]+

515.09125

223.8

[M]-

515.09235

223.8

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

Schembl6815870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe