PubChemLite - Chembl198855 (C21H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)N(CC(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)O)S(=O)(=O)C)Cl

InChI

InChI=1S/C21H20ClN3O5S/c1-30-20-10-8-15(11-18(20)22)25(31(2,28)29)13-21(27)24-23-12-17-16-6-4-3-5-14(16)7-9-19(17)26/h3-12,26H,13H2,1-2H3,(H,24,27)/b23-12+

InChIKey

LFHYLQNJGCXPME-FSJBWODESA-N

Compound name

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

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]+	462.08848	203.9
[M+Na]+	484.07042	210.4
[M-H]-	460.07392	212.6
[M+NH4]+	479.11502	214.1
[M+K]+	500.04436	206.0
[M+H-H2O]+	444.07846	195.7
[M+HCOO]-	506.07940	218.4
[M+CH3COO]-	520.09505	238.6
[M+Na-2H]-	482.05587	208.1
[M]+	461.08065	212.4
[M]-	461.08175	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.08848

203.9

[M+Na]+

484.07042

210.4

[M-H]-

460.07392

212.6

[M+NH4]+

479.11502

214.1

[M+K]+

500.04436

206.0

[M+H-H2O]+

444.07846

195.7

[M+HCOO]-

506.07940

218.4

[M+CH3COO]-

520.09505

238.6

[M+Na-2H]-

482.05587

208.1

[M]+

461.08065

212.4

[M]-

461.08175

212.4

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

Chembl198855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe