PubChemLite - 139298-37-6 (C21H19N3O4S2)

Structural Information

Molecular Formula

SMILES

C/C(=N/NC(=O)COC1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2)/C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H19N3O4S2/c1-13(15-5-9-16(27-2)10-6-15)23-24-19(25)12-28-17-7-3-14(4-8-17)11-18-20(26)22-21(29)30-18/h3-11H,12H2,1-2H3,(H,24,25)(H,22,26,29)/b18-11+,23-13-

InChIKey

GXWPKSLBMHZUAE-NLKXEGOWSA-N

Compound name

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

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]+	442.08898	203.1
[M+Na]+	464.07092	208.0
[M-H]-	440.07442	210.5
[M+NH4]+	459.11552	212.4
[M+K]+	480.04486	200.8
[M+H-H2O]+	424.07896	194.6
[M+HCOO]-	486.07990	214.2
[M+CH3COO]-	500.09555	228.7
[M+Na-2H]-	462.05637	199.5
[M]+	441.08115	204.7
[M]-	441.08225	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.08898

203.1

[M+Na]+

464.07092

208.0

[M-H]-

440.07442

210.5

[M+NH4]+

459.11552

212.4

[M+K]+

480.04486

200.8

[M+H-H2O]+

424.07896

194.6

[M+HCOO]-

486.07990

214.2

[M+CH3COO]-

500.09555

228.7

[M+Na-2H]-

462.05637

199.5

[M]+

441.08115

204.7

[M]-

441.08225

204.7

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

139298-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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