CID 6433854

4-(2-benzoylpropenyl)antipyrine

Structural Information

Molecular Formula
C21H20N2O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)/C=C(\C)/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20N2O2/c1-15(20(24)17-10-6-4-7-11-17)14-19-16(2)22(3)23(21(19)25)18-12-8-5-9-13-18/h4-14H,1-3H3/b15-14+
InChIKey
ULBYWEVTECYKCJ-CCEZHUSRSA-N
Compound name
1,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.15247 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15975 179.3
[M+Na]+ 355.14169 187.9
[M-H]- 331.14519 187.2
[M+NH4]+ 350.18629 192.1
[M+K]+ 371.11563 182.0
[M+H-H2O]+ 315.14973 169.6
[M+HCOO]- 377.15067 199.8
[M+CH3COO]- 391.16632 211.5
[M+Na-2H]- 353.12714 178.2
[M]+ 332.15192 181.0
[M]- 332.15302 181.0
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.