PubChemLite - 617694-99-2 (C22H20N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20N2O3S2/c1-14-7-9-15(10-8-14)13-24-17-6-4-3-5-16(17)18(20(24)25)19-21(26)23(11-12-27-2)22(28)29-19/h3-10H,11-13H2,1-2H3/b19-18-

InChIKey

RNBQHNTUPSUQSO-HNENSFHCSA-N

Compound name

(5Z)-3-(2-methoxyethyl)-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]+	425.09880	202.0
[M+Na]+	447.08074	212.5
[M-H]-	423.08424	210.7
[M+NH4]+	442.12534	215.7
[M+K]+	463.05468	204.8
[M+H-H2O]+	407.08878	196.0
[M+HCOO]-	469.08972	211.2
[M+CH3COO]-	483.10537	211.5
[M+Na-2H]-	445.06619	194.7
[M]+	424.09097	206.8
[M]-	424.09207	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09880

202.0

[M+Na]+

447.08074

212.5

[M-H]-

423.08424

210.7

[M+NH4]+

442.12534

215.7

[M+K]+

463.05468

204.8

[M+H-H2O]+

407.08878

196.0

[M+HCOO]-

469.08972

211.2

[M+CH3COO]-

483.10537

211.5

[M+Na-2H]-

445.06619

194.7

[M]+

424.09097

206.8

[M]-

424.09207

206.8

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

617694-99-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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