CID 46941694

178424-17-4

Structural Information

Molecular Formula
C11H16N2O5
SMILES
CCOC(=O)C1=CN(NC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H16N2O5/c1-5-17-9(15)7-6-13(12-8(7)14)10(16)18-11(2,3)4/h6H,5H2,1-4H3,(H,12,14)
InChIKey
VAASDFPRJZEMMO-UHFFFAOYSA-N
Compound name
2-O-tert-butyl 4-O-ethyl 5-oxo-1H-pyrazole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

256.10593 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 155.5
[M+Na]+ 279.09515 163.9
[M-H]- 255.09865 155.9
[M+NH4]+ 274.13975 171.3
[M+K]+ 295.06909 163.1
[M+H-H2O]+ 239.10319 149.4
[M+HCOO]- 301.10413 174.2
[M+CH3COO]- 315.11978 189.7
[M+Na-2H]- 277.08060 157.4
[M]+ 256.10538 159.8
[M]- 256.10648 159.8
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

patents stripe