CID 4695679

618070-57-8

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 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-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]+ 349.154676 183.4
[M+Na]+ 371.136618 190.5
[M-H]- 347.140124 190.8
[M+NH4]+ 366.181223 195.1
[M+K]+ 387.110558 185.9
[M+H-H2O]+ 331.144660 173.1
[M+HCOO]- 393.145601 203.8
[M+CH3COO]- 407.161251 213.0
[M+Na-2H]- 369.122066 183.0
[M]+ 348.14685142 186.7
[M]- 348.14794858 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.