CID 459432

4173-74-4

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CC1=NN(C(=O)C1C(=O)C)C2=CC=CC=C2

InChI

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

InChIKey

LQEMQGRMLUUWAW-UHFFFAOYSA-N

Compound name

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 216.08987 Da
Monoisotopic Mass: 1.2
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]+	217.097146	146.1
[M+Na]+	239.079088	155.5
[M-H]-	215.082594	150.9
[M+NH4]+	234.123693	163.9
[M+K]+	255.053028	152.6
[M+H-H2O]+	199.087130	138.4
[M+HCOO]-	261.088071	167.7
[M+CH3COO]-	275.103721	188.3
[M+Na-2H]-	237.064536	148.4
[M]+	216.08932142	146.9
[M]-	216.09041858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe