CID 70349

946-23-6

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC1=NN(C(=O)C1)CC2=CC=CC=C2

InChI

InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

MEDQPHZEAUFCTK-UHFFFAOYSA-N

Compound name

2-benzyl-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 63
Patents: 188.09496 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]+	189.10224	139.8
[M+Na]+	211.08418	148.9
[M-H]-	187.08768	144.2
[M+NH4]+	206.12878	158.7
[M+K]+	227.05812	145.8
[M+H-H2O]+	171.09222	131.9
[M+HCOO]-	233.09316	162.4
[M+CH3COO]-	247.10881	182.0
[M+Na-2H]-	209.06963	144.5
[M]+	188.09441	139.8
[M]-	188.09551	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe