CID 797217

Chembl3969941

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC1=CC=CC=C1C(=O)C2=C(NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C18H16N2O2/c1-12-8-6-7-11-15(12)17(21)16-13(2)19-20(18(16)22)14-9-4-3-5-10-14/h3-11,19H,1-2H3
InChIKey
JFFKXFKCRMZVMZ-UHFFFAOYSA-N
Compound name
5-methyl-4-(2-methylbenzoyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

292.1212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 167.4
[M+Na]+ 315.11042 176.8
[M-H]- 291.11392 174.3
[M+NH4]+ 310.15502 181.2
[M+K]+ 331.08436 170.7
[M+H-H2O]+ 275.11846 158.3
[M+HCOO]- 337.11940 188.1
[M+CH3COO]- 351.13505 179.0
[M+Na-2H]- 313.09587 168.5
[M]+ 292.12065 167.6
[M]- 292.12175 167.6
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.