CID 97690

4-benzoyl-3-methyl-1-phenylpyrazol-5-one

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=NN(C(=O)C1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKey
JDOLPAMOKSAEMD-UHFFFAOYSA-N
Compound name
4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

74
Patents

278.10553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 163.4
[M+Na]+ 301.09475 171.7
[M-H]- 277.09825 171.0
[M+NH4]+ 296.13935 178.0
[M+K]+ 317.06869 166.9
[M+H-H2O]+ 261.10279 153.9
[M+HCOO]- 323.10373 184.5
[M+CH3COO]- 337.11938 175.3
[M+Na-2H]- 299.08020 165.1
[M]+ 278.10498 163.2
[M]- 278.10608 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe