PubChemLite - Nsc637690 (C20H19Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C\1=C(OC/C1=N/NS(=O)(=O)C2=CC=C(C=C2)C)NC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C20H19Cl2N3O5S/c1-3-29-20(26)18-17(24-25-31(27,28)14-7-4-12(2)5-8-14)11-30-19(18)23-16-9-6-13(21)10-15(16)22/h4-10,23,25H,3,11H2,1-2H3/b24-17-

InChIKey

KSRKEKMARNDCMG-ULJHMMPZSA-N

Compound name

ethyl (4E)-2-(2,4-dichloroanilino)-4-[(4-methylphenyl)sulfonylhydrazinylidene]furan-3-carboxylate

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]+	484.04952	213.9
[M+Na]+	506.03146	221.7
[M-H]-	482.03496	225.9
[M+NH4]+	501.07606	223.8
[M+K]+	522.00540	216.9
[M+H-H2O]+	466.03950	207.0
[M+HCOO]-	528.04044	225.0
[M+CH3COO]-	542.05609	238.3
[M+Na-2H]-	504.01691	214.1
[M]+	483.04169	223.0
[M]-	483.04279	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.04952

213.9

[M+Na]+

506.03146

221.7

[M-H]-

482.03496

225.9

[M+NH4]+

501.07606

223.8

[M+K]+

522.00540

216.9

[M+H-H2O]+

466.03950

207.0

[M+HCOO]-

528.04044

225.0

[M+CH3COO]-

542.05609

238.3

[M+Na-2H]-

504.01691

214.1

[M]+

483.04169

223.0

[M]-

483.04279

223.0

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

Nsc637690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe