53068-43-2 (C22H26N4O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)/C=N\N=C\2/N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H26N4O3S/c1-25(2)18-8-5-17(6-9-18)14-23-24-22-26(21(27)15-30-22)12-11-16-7-10-19(28-3)20(13-16)29-4/h5-10,13-14H,11-12,15H2,1-4H3/b23-14-,24-22+

InChIKey

RWGPOLWAIOTBEA-VPMZCMPRSA-N

Compound name

(2E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-[4-(dimethylamino)phenyl]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]+	427.179856	203.7
[M+Na]+	449.161798	209.5
[M-H]-	425.165304	215.9
[M+NH4]+	444.206403	215.7
[M+K]+	465.135738	205.7
[M+H-H2O]+	409.169840	192.9
[M+HCOO]-	471.170781	225.7
[M+CH3COO]-	485.186431	240.0
[M+Na-2H]-	447.147246	201.8
[M]+	426.17203142	210.4
[M]-	426.17312858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.179856

203.7

[M+Na]+

449.161798

209.5

[M-H]-

425.165304

215.9

[M+NH4]+

444.206403

215.7

[M+K]+

465.135738

205.7

[M+H-H2O]+

409.169840

192.9

[M+HCOO]-

471.170781

225.7

[M+CH3COO]-

485.186431

240.0

[M+Na-2H]-

447.147246

201.8

[M]+

426.17203142

210.4

[M]-

426.17312858

210.4

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

53068-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe