CID 4695679

Ethyl 1-(2-(4-methylphenyl)-2-oxoethyl)-3-phenyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C21H20N2O3
SMILES
CCOC(=O)C1=CC(=NN1CC(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI
InChI=1S/C21H20N2O3/c1-3-26-21(25)19-13-18(16-7-5-4-6-8-16)22-23(19)14-20(24)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3
InChIKey
VISIZHMQHAMFSO-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-methylphenyl)-2-oxoethyl]-5-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15468 183.4
[M+Na]+ 371.13662 190.5
[M-H]- 347.14012 190.8
[M+NH4]+ 366.18122 195.1
[M+K]+ 387.11056 185.9
[M+H-H2O]+ 331.14466 173.1
[M+HCOO]- 393.14560 203.8
[M+CH3COO]- 407.16125 213.0
[M+Na-2H]- 369.12207 183.0
[M]+ 348.14685 186.7
[M]- 348.14795 186.7
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.