CID 4553621

(5-hydroxy-3-methyl-1-phenyl-1h-pyrazol-4-yl)(4-methylphenyl)methanone

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C18H16N2O2/c1-12-8-10-14(11-9-12)17(21)16-13(2)19-20(18(16)22)15-6-4-3-5-7-15/h3-11,19H,1-2H3
InChIKey
LCLWKARFMARSOB-UHFFFAOYSA-N
Compound name
5-methyl-4-(4-methylbenzoyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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

literature stripe

Patent stripe

patents stripe