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]+ 273.12338 161.4
[M+Na]+ 295.10532 170.1
[M-H]- 271.10882 166.2
[M+NH4]+ 290.14992 177.0
[M+K]+ 311.07926 167.4
[M+H-H2O]+ 255.11336 153.2
[M+HCOO]- 317.11430 182.7
[M+CH3COO]- 331.12995 199.2
[M+Na-2H]- 293.09077 162.1
[M]+ 272.11555 165.5
[M]- 272.11665 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.