PubChemLite - 623935-89-7 (C24H23N3O4S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H23N3O4S2/c1-29-12-11-26-23(28)21(33-24(26)32)14-17-15-27(18-7-5-4-6-8-18)25-22(17)16-9-10-19(30-2)20(13-16)31-3/h4-10,13-15H,11-12H2,1-3H3/b21-14-

InChIKey

WVKIGZLMSMGUNR-STZFKDTASA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-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]+	482.12028	214.6
[M+Na]+	504.10222	224.5
[M-H]-	480.10572	224.7
[M+NH4]+	499.14682	223.4
[M+K]+	520.07616	217.2
[M+H-H2O]+	464.11026	206.7
[M+HCOO]-	526.11120	225.0
[M+CH3COO]-	540.12685	223.2
[M+Na-2H]-	502.08767	206.5
[M]+	481.11245	222.1
[M]-	481.11355	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.12028

214.6

[M+Na]+

504.10222

224.5

[M-H]-

480.10572

224.7

[M+NH4]+

499.14682

223.4

[M+K]+

520.07616

217.2

[M+H-H2O]+

464.11026

206.7

[M+HCOO]-

526.11120

225.0

[M+CH3COO]-

540.12685

223.2

[M+Na-2H]-

502.08767

206.5

[M]+

481.11245

222.1

[M]-

481.11355

222.1

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

623935-89-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe