PubChemLite - Nsc659667 (C22H17N3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)/C=C/C3=NC4=CC=CC=C4NC3=O)OC

InChI

InChI=1S/C22H17N3O4S2/c1-28-17-8-7-13(11-18(17)29-2)12-19-21(27)25(22(30)31-19)10-9-16-20(26)24-15-6-4-3-5-14(15)23-16/h3-12H,1-2H3,(H,24,26)/b10-9+,19-12-

InChIKey

FKFQTEVLSPYHGD-JWUNXQOUSA-N

Compound name

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]-2-sulfanylidene-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]+	452.07332	205.5
[M+Na]+	474.05526	216.1
[M-H]-	450.05876	211.2
[M+NH4]+	469.09986	213.8
[M+K]+	490.02920	206.4
[M+H-H2O]+	434.06330	197.7
[M+HCOO]-	496.06424	212.6
[M+CH3COO]-	510.07989	213.5
[M+Na-2H]-	472.04071	201.8
[M]+	451.06549	209.5
[M]-	451.06659	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.07332

205.5

[M+Na]+

474.05526

216.1

[M-H]-

450.05876

211.2

[M+NH4]+

469.09986

213.8

[M+K]+

490.02920

206.4

[M+H-H2O]+

434.06330

197.7

[M+HCOO]-

496.06424

212.6

[M+CH3COO]-

510.07989

213.5

[M+Na-2H]-

472.04071

201.8

[M]+

451.06549

209.5

[M]-

451.06659

209.5

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

Nsc659667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe