CID 53404911

Ethyl 3-(1-methyl-1h-pyrazol-4-yl)-3-oxopropanoate

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCOC(=O)CC(=O)C1=CN(N=C1)C
InChI
InChI=1S/C9H12N2O3/c1-3-14-9(13)4-8(12)7-5-10-11(2)6-7/h5-6H,3-4H2,1-2H3
InChIKey
QPWLRODRTRANFI-UHFFFAOYSA-N
Compound name
ethyl 3-(1-methylpyrazol-4-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

196.0848 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 141.5
[M+Na]+ 219.074018 149.7
[M-H]- 195.077524 142.7
[M+NH4]+ 214.118623 160.0
[M+K]+ 235.047958 149.2
[M+H-H2O]+ 179.082060 134.4
[M+HCOO]- 241.083001 163.3
[M+CH3COO]- 255.098651 183.2
[M+Na-2H]- 217.059466 144.2
[M]+ 196.08425142 145.1
[M]- 196.08534858 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