CID 17599099

1010863-54-3

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₄S

SMILES

CCOC(=O)C1=C(N(N=C1)C2CCS(=O)(=O)C2)N

InChI

InChI=1S/C10H15N3O4S/c1-2-17-10(14)8-5-12-13(9(8)11)7-3-4-18(15,16)6-7/h5,7H,2-4,6,11H2,1H3

InChIKey

PCEDSNDHNRHRTL-UHFFFAOYSA-N

Compound name

ethyl 5-amino-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 273.07834 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

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]+	274.085616	157.2
[M+Na]+	296.067558	166.4
[M-H]-	272.071064	161.9
[M+NH4]+	291.112163	176.5
[M+K]+	312.041498	164.4
[M+H-H2O]+	256.075600	151.5
[M+HCOO]-	318.076541	174.7
[M+CH3COO]-	332.092191	193.6
[M+Na-2H]-	294.053006	155.9
[M]+	273.07779142	160.0
[M]-	273.07888858	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.