CID 86633

17900-68-4

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC1C(=NN(C1=O)C2=CC=CC=C2)C

InChI

InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-8H,1-2H3

InChIKey

BQCMHLUBBYCYFL-UHFFFAOYSA-N

Compound name

4,5-dimethyl-2-phenyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 111
Patents: 188.09496 Da
Monoisotopic Mass: 1.8
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]+	189.10224	139.5
[M+Na]+	211.08418	149.5
[M-H]-	187.08768	144.3
[M+NH4]+	206.12878	158.8
[M+K]+	227.05812	146.4
[M+H-H2O]+	171.09222	132.0
[M+HCOO]-	233.09316	162.1
[M+CH3COO]-	247.10881	183.2
[M+Na-2H]-	209.06963	143.5
[M]+	188.09441	139.9
[M]-	188.09551	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe