PubChemLite - Brn 4942911 (C23H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)/C=N\N=C\2/N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C23H27N3O5S/c1-5-31-19-9-7-17(13-21(19)30-4)14-24-25-23-26(22(27)15-32-23)11-10-16-6-8-18(28-2)20(12-16)29-3/h6-9,12-14H,5,10-11,15H2,1-4H3/b24-14-,25-23+

InChIKey

HOESJEDNTAPDJT-MRLSLNGVSA-N

Compound name

(2E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-(4-ethoxy-3-methoxyphenyl)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]+	458.17442	209.7
[M+Na]+	480.15636	216.0
[M-H]-	456.15986	220.7
[M+NH4]+	475.20096	220.2
[M+K]+	496.13030	212.2
[M+H-H2O]+	440.16440	199.2
[M+HCOO]-	502.16534	230.3
[M+CH3COO]-	516.18099	240.2
[M+Na-2H]-	478.14181	207.1
[M]+	457.16659	219.3
[M]-	457.16769	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17442

209.7

[M+Na]+

480.15636

216.0

[M-H]-

456.15986

220.7

[M+NH4]+

475.20096

220.2

[M+K]+

496.13030

212.2

[M+H-H2O]+

440.16440

199.2

[M+HCOO]-

502.16534

230.3

[M+CH3COO]-

516.18099

240.2

[M+Na-2H]-

478.14181

207.1

[M]+

457.16659

219.3

[M]-

457.16769

219.3

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

Brn 4942911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe