617695-01-9 (C23H22N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22N2O3S2/c1-15-8-10-16(11-9-15)14-25-18-7-4-3-6-17(18)19(21(25)26)20-22(27)24(23(29)30-20)12-5-13-28-2/h3-4,6-11H,5,12-14H2,1-2H3/b20-19-

InChIKey

QECKEMOMIXWTCO-VXPUYCOJSA-N

Compound name

(5Z)-3-(3-methoxypropyl)-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]+	439.114456	206.0
[M+Na]+	461.096398	216.0
[M-H]-	437.099904	214.5
[M+NH4]+	456.141003	219.1
[M+K]+	477.070338	208.1
[M+H-H2O]+	421.104440	199.8
[M+HCOO]-	483.105381	214.8
[M+CH3COO]-	497.121031	215.1
[M+Na-2H]-	459.081846	198.3
[M]+	438.10663142	211.1
[M]-	438.10772858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.114456

206.0

[M+Na]+

461.096398

216.0

[M-H]-

437.099904

214.5

[M+NH4]+

456.141003

219.1

[M+K]+

477.070338

208.1

[M+H-H2O]+

421.104440

199.8

[M+HCOO]-

483.105381

214.8

[M+CH3COO]-

497.121031

215.1

[M+Na-2H]-

459.081846

198.3

[M]+

438.10663142

211.1

[M]-

438.10772858

211.1

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

617695-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe