CID 3816966

5-hydroxy-3-methyl-1-phenylpyrazol-4-yl 2-naphthyl ketone

Structural Information

Molecular Formula
C21H16N2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C21H16N2O2/c1-14-19(21(25)23(22-14)18-9-3-2-4-10-18)20(24)17-12-11-15-7-5-6-8-16(15)13-17/h2-13,22H,1H3
InChIKey
KSFVTHPXSVHELY-UHFFFAOYSA-N
Compound name
5-methyl-4-(naphthalene-2-carbonyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.1212 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12848 177.3
[M+Na]+ 351.11042 187.6
[M-H]- 327.11392 185.2
[M+NH4]+ 346.15502 190.3
[M+K]+ 367.08436 180.0
[M+H-H2O]+ 311.11846 167.5
[M+HCOO]- 373.11940 197.9
[M+CH3COO]- 387.13505 188.5
[M+Na-2H]- 349.09587 180.5
[M]+ 328.12065 178.5
[M]- 328.12175 178.5
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

No patent data available for this compound.