CID 4425396

Ethyl 5-methyl-1-(2-oxo-2-phenylethyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CCOC(=O)C1=NN(C(=C1)C)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H16N2O3/c1-3-20-15(19)13-9-11(2)17(16-13)10-14(18)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKey
LWGRRGHABLVDCL-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-1-phenacylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 162.0
[M+Na]+ 295.105318 169.7
[M-H]- 271.108824 166.4
[M+NH4]+ 290.149923 177.2
[M+K]+ 311.079258 167.0
[M+H-H2O]+ 255.113360 153.4
[M+HCOO]- 317.114301 183.2
[M+CH3COO]- 331.129951 198.0
[M+Na-2H]- 293.090766 163.3
[M]+ 272.11555142 165.6
[M]- 272.11664858 165.6
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

No patent data available for this compound.