CID 63810716

Ethyl 2-(1-ethyl-1h-pyrazol-4-yl)-2-oxoacetate

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCN1C=C(C=N1)C(=O)C(=O)OCC
InChI
InChI=1S/C9H12N2O3/c1-3-11-6-7(5-10-11)8(12)9(13)14-4-2/h5-6H,3-4H2,1-2H3
InChIKey
QVLCZGUYRLBNIG-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethylpyrazol-4-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

No literature data available for this compound.

Patent stripe

patents stripe