PubChemLite - (3z)-3-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene}-1-(4-methylbenzyl)-1,3-dihydro-2h-indol-2-one (C29H26N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CCC5=CC(=C(C=C5)OC)OC)/C2=O

InChI

InChI=1S/C29H26N2O4S2/c1-18-8-10-20(11-9-18)17-31-22-7-5-4-6-21(22)25(27(31)32)26-28(33)30(29(36)37-26)15-14-19-12-13-23(34-2)24(16-19)35-3/h4-13,16H,14-15,17H2,1-3H3/b26-25-

InChIKey

HJBLEUMAFGEUDP-QPLCGJKRSA-N

Compound name

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-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]+	531.14068	229.9
[M+Na]+	553.12262	239.5
[M-H]-	529.12612	241.5
[M+NH4]+	548.16722	238.9
[M+K]+	569.09656	231.1
[M+H-H2O]+	513.13066	222.7
[M+HCOO]-	575.13160	238.2
[M+CH3COO]-	589.14725	237.6
[M+Na-2H]-	551.10807	220.9
[M]+	530.13285	236.4
[M]-	530.13395	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.14068

229.9

[M+Na]+

553.12262

239.5

[M-H]-

529.12612

241.5

[M+NH4]+

548.16722

238.9

[M+K]+

569.09656

231.1

[M+H-H2O]+

513.13066

222.7

[M+HCOO]-

575.13160

238.2

[M+CH3COO]-

589.14725

237.6

[M+Na-2H]-

551.10807

220.9

[M]+

530.13285

236.4

[M]-

530.13395

236.4

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

(3z)-3-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene}-1-(4-methylbenzyl)-1,3-dihydro-2h-indol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe