CID 671233

Ethyl 3-(1-methyl-1h-pyrazol-3-yl)-3-oxopropanoate

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCOC(=O)CC(=O)C1=NN(C=C1)C
InChI
InChI=1S/C9H12N2O3/c1-3-14-9(13)6-8(12)7-4-5-11(2)10-7/h4-5H,3,6H2,1-2H3
InChIKey
ASHMSFPCQOVCJT-UHFFFAOYSA-N
Compound name
ethyl 3-(1-methylpyrazol-3-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

196.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 141.5
[M+Na]+ 219.07402 149.7
[M-H]- 195.07752 142.7
[M+NH4]+ 214.11862 160.0
[M+K]+ 235.04796 149.2
[M+H-H2O]+ 179.08206 134.4
[M+HCOO]- 241.08300 163.3
[M+CH3COO]- 255.09865 183.2
[M+Na-2H]- 217.05947 144.2
[M]+ 196.08425 145.1
[M]- 196.08535 145.1
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