PubChemLite - Chembl514760 (C20H18N2O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=CC=C3)O

InChI

InChI=1S/C20H18N2O4S2/c1-26-16-8-3-2-5-13(16)11-17-19(25)22(20(27)28-17)10-9-18(24)21-14-6-4-7-15(23)12-14/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-11-

InChIKey

GWSKKPNVTXFJFH-BOPFTXTBSA-N

Compound name

N-(3-hydroxyphenyl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

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]+	415.07808	195.7
[M+Na]+	437.06002	202.5
[M-H]-	413.06352	202.4
[M+NH4]+	432.10462	206.3
[M+K]+	453.03396	194.7
[M+H-H2O]+	397.06806	188.1
[M+HCOO]-	459.06900	205.7
[M+CH3COO]-	473.08465	220.2
[M+Na-2H]-	435.04547	191.4
[M]+	414.07025	197.7
[M]-	414.07135	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.07808

195.7

[M+Na]+

437.06002

202.5

[M-H]-

413.06352

202.4

[M+NH4]+

432.10462

206.3

[M+K]+

453.03396

194.7

[M+H-H2O]+

397.06806

188.1

[M+HCOO]-

459.06900

205.7

[M+CH3COO]-

473.08465

220.2

[M+Na-2H]-

435.04547

191.4

[M]+

414.07025

197.7

[M]-

414.07135

197.7

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

Chembl514760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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