PubChemLite - Brn 4942800 (C22H25N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N3O5S/c1-27-17-7-5-15(11-19(17)29-3)9-10-25-21(26)14-31-22(25)24-23-13-16-6-8-18(28-2)20(12-16)30-4/h5-8,11-13H,9-10,14H2,1-4H3/b23-13-,24-22+

InChIKey

XFXDPLAZRBJSIP-OUEWFUSSSA-N

Compound name

(2E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-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]+	444.15878	205.5
[M+Na]+	466.14072	212.3
[M-H]-	442.14422	216.7
[M+NH4]+	461.18532	216.5
[M+K]+	482.11466	208.6
[M+H-H2O]+	426.14876	195.2
[M+HCOO]-	488.14970	226.5
[M+CH3COO]-	502.16535	237.3
[M+Na-2H]-	464.12617	203.4
[M]+	443.15095	214.8
[M]-	443.15205	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.15878

205.5

[M+Na]+

466.14072

212.3

[M-H]-

442.14422

216.7

[M+NH4]+

461.18532

216.5

[M+K]+

482.11466

208.6

[M+H-H2O]+

426.14876

195.2

[M+HCOO]-

488.14970

226.5

[M+CH3COO]-

502.16535

237.3

[M+Na-2H]-

464.12617

203.4

[M]+

443.15095

214.8

[M]-

443.15205

214.8

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

Brn 4942800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe