CID 499178

Nsc664009

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CC1=C(C(=O)N(N1)C)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2/c1-8-10(12(16)14(2)13-8)11(15)9-6-4-3-5-7-9/h3-7,13H,1-2H3

InChIKey

CFOHKFDBDGUYFY-UHFFFAOYSA-N

Compound name

4-benzoyl-2,5-dimethyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 216.08987 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]+	217.09715	145.7
[M+Na]+	239.07909	155.7
[M-H]-	215.08259	149.5
[M+NH4]+	234.12369	163.0
[M+K]+	255.05303	151.7
[M+H-H2O]+	199.08713	138.3
[M+HCOO]-	261.08807	167.3
[M+CH3COO]-	275.10372	185.5
[M+Na-2H]-	237.06454	148.5
[M]+	216.08932	146.1
[M]-	216.09042	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe