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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08562 157.2
[M+Na]+ 296.06756 166.4
[M-H]- 272.07106 161.9
[M+NH4]+ 291.11216 176.5
[M+K]+ 312.04150 164.4
[M+H-H2O]+ 256.07560 151.5
[M+HCOO]- 318.07654 174.7
[M+CH3COO]- 332.09219 193.6
[M+Na-2H]- 294.05301 155.9
[M]+ 273.07779 160.0
[M]- 273.07889 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.