CID 6445187

3-pyrazolin-5-one, 3-methyl-1-phenyl-4-(2-(p-toluoyl)vinyl)-

Structural Information

Molecular Formula
C20H18N2O2
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=C(NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C20H18N2O2/c1-14-8-10-16(11-9-14)19(23)13-12-18-15(2)21-22(20(18)24)17-6-4-3-5-7-17/h3-13,21H,1-2H3/b13-12+
InChIKey
VJZGMDYLJKVUGA-OUKQBFOZSA-N
Compound name
5-methyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.13684 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.144116 175.8
[M+Na]+ 341.126058 184.7
[M-H]- 317.129564 182.4
[M+NH4]+ 336.170663 188.5
[M+K]+ 357.099998 177.5
[M+H-H2O]+ 301.134100 166.4
[M+HCOO]- 363.135041 196.0
[M+CH3COO]- 377.150691 205.3
[M+Na-2H]- 339.111506 175.8
[M]+ 318.13629142 175.9
[M]- 318.13738858 175.9
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.