CID 4962146

Ethyl 2-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)-2-oxoacetate

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CCOC(=O)C(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C
InChI
InChI=1S/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKey
FZQMIIDKOUMCDI-UHFFFAOYSA-N
Compound name
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 161.4
[M+Na]+ 295.105318 170.1
[M-H]- 271.108824 166.2
[M+NH4]+ 290.149923 177.0
[M+K]+ 311.079258 167.4
[M+H-H2O]+ 255.113360 153.2
[M+HCOO]- 317.114301 182.7
[M+CH3COO]- 331.129951 199.2
[M+Na-2H]- 293.090766 162.1
[M]+ 272.11555142 165.5
[M]- 272.11664858 165.5
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.