CID 957702

Methyl 5-oxo-4,5-dihydro-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C5H6N2O3
SMILES
COC(=O)C1=NNC(=O)C1
InChI
InChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H2,1H3,(H,7,8)
InChIKey
VKJVBCJNDVKSQV-UHFFFAOYSA-N
Compound name
methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

142.03784 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.04512 125.8
[M+Na]+ 165.02706 134.5
[M-H]- 141.03056 125.7
[M+NH4]+ 160.07166 145.6
[M+K]+ 181.00100 133.8
[M+H-H2O]+ 125.03510 119.5
[M+HCOO]- 187.03604 146.9
[M+CH3COO]- 201.05169 168.1
[M+Na-2H]- 163.01251 130.3
[M]+ 142.03729 125.2
[M]- 142.03839 125.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe