PubChemLite - Brn 4942509 (C20H19Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN\2C(=O)CS/C2=N/N=C/C3=CC(=C(C=C3)Cl)Cl)OC

InChI

InChI=1S/C20H19Cl2N3O3S/c1-27-17-6-4-13(10-18(17)28-2)7-8-25-19(26)12-29-20(25)24-23-11-14-3-5-15(21)16(22)9-14/h3-6,9-11H,7-8,12H2,1-2H3/b23-11+,24-20+

InChIKey

CDUOCGTZWJFOSH-WQHUAUFRSA-N

Compound name

(2E)-2-[(E)-(3,4-dichlorophenyl)methylidenehydrazinylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one

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]+	452.05971	207.2
[M+Na]+	474.04165	216.5
[M-H]-	450.04515	218.1
[M+NH4]+	469.08625	219.7
[M+K]+	490.01559	209.6
[M+H-H2O]+	434.04969	198.8
[M+HCOO]-	496.05063	218.8
[M+CH3COO]-	510.06628	234.1
[M+Na-2H]-	472.02710	204.0
[M]+	451.05188	216.4
[M]-	451.05298	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.05971

207.2

[M+Na]+

474.04165

216.5

[M-H]-

450.04515

218.1

[M+NH4]+

469.08625

219.7

[M+K]+

490.01559

209.6

[M+H-H2O]+

434.04969

198.8

[M+HCOO]-

496.05063

218.8

[M+CH3COO]-

510.06628

234.1

[M+Na-2H]-

472.02710

204.0

[M]+

451.05188

216.4

[M]-

451.05298

216.4

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

Brn 4942509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe