PubChemLite - Schembl6819144 (C23H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)Cl)OC

InChI

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

InChIKey

SAICOQSBWZZZFS-UHFFFAOYSA-N

Compound name

2-[[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]carbamoyl]benzoic 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]+	486.08848	210.7
[M+Na]+	508.07042	215.5
[M-H]-	484.07392	219.1
[M+NH4]+	503.11502	217.5
[M+K]+	524.04436	210.0
[M+H-H2O]+	468.07846	201.9
[M+HCOO]-	530.07940	223.7
[M+CH3COO]-	544.09505	240.3
[M+Na-2H]-	506.05587	209.6
[M]+	485.08065	216.0
[M]-	485.08175	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.08848

210.7

[M+Na]+

508.07042

215.5

[M-H]-

484.07392

219.1

[M+NH4]+

503.11502

217.5

[M+K]+

524.04436

210.0

[M+H-H2O]+

468.07846

201.9

[M+HCOO]-

530.07940

223.7

[M+CH3COO]-

544.09505

240.3

[M+Na-2H]-

506.05587

209.6

[M]+

485.08065

216.0

[M]-

485.08175

216.0

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

Schembl6819144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe