PubChemLite - Einecs 262-220-5 (C19H20N4O10S2)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CC1N2C(=O)C(=C(N2)C(=O)O)C=CC=C3C(=NN(C3=O)C4CCS(=O)(=O)C4)C(=O)O

InChI

InChI=1S/C19H20N4O10S2/c24-16-12(14(18(26)27)20-22(16)10-4-6-34(30,31)8-10)2-1-3-13-15(19(28)29)21-23(17(13)25)11-5-7-35(32,33)9-11/h1-3,10-11,20H,4-9H2,(H,26,27)(H,28,29)

InChIKey

JUWGXBPEPFJOSG-UHFFFAOYSA-N

Compound name

4-[3-[5-carboxy-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrazole-3-carboxylic acid

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]+	529.06938	210.3
[M+Na]+	551.05132	217.5
[M-H]-	527.05482	216.5
[M+NH4]+	546.09592	220.0
[M+K]+	567.02526	214.6
[M+H-H2O]+	511.05936	210.7
[M+HCOO]-	573.06030	214.6
[M+CH3COO]-	587.07595	228.7
[M+Na-2H]-	549.03677	202.8
[M]+	528.06155	214.3
[M]-	528.06265	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.06938

210.3

[M+Na]+

551.05132

217.5

[M-H]-

527.05482

216.5

[M+NH4]+

546.09592

220.0

[M+K]+

567.02526

214.6

[M+H-H2O]+

511.05936

210.7

[M+HCOO]-

573.06030

214.6

[M+CH3COO]-

587.07595

228.7

[M+Na-2H]-

549.03677

202.8

[M]+

528.06155

214.3

[M]-

528.06265

214.3

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

Einecs 262-220-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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