CID 6445190

3-pyrazolin-5-one, 4-(2-benzoylpropenyl)-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C19H16N2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=C/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O2/c1-14-17(12-13-18(22)15-8-4-2-5-9-15)19(23)21(20-14)16-10-6-3-7-11-16/h2-13,20H,1H3/b13-12+
InChIKey
WEGUEWVYYYGIBB-OUKQBFOZSA-N
Compound name
5-methyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1212 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.128476 171.4
[M+Na]+ 327.110418 179.8
[M-H]- 303.113924 177.7
[M+NH4]+ 322.155023 184.4
[M+K]+ 343.084358 172.9
[M+H-H2O]+ 287.118460 161.9
[M+HCOO]- 349.119401 192.0
[M+CH3COO]- 363.135051 182.3
[M+Na-2H]- 325.095866 172.6
[M]+ 304.12065142 170.7
[M]- 304.12174858 170.7
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.