CID 6445187

Brn 0819985

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]+ 319.14412 175.8
[M+Na]+ 341.12606 184.7
[M-H]- 317.12956 182.4
[M+NH4]+ 336.17066 188.5
[M+K]+ 357.10000 177.5
[M+H-H2O]+ 301.13410 166.4
[M+HCOO]- 363.13504 196.0
[M+CH3COO]- 377.15069 205.3
[M+Na-2H]- 339.11151 175.8
[M]+ 318.13629 175.9
[M]- 318.13739 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.