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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe