CID 3018658

76444-94-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

CC1=CC=C(C=C1)N2CC(C(=O)N2)(C)CO

InChI

InChI=1S/C12H16N2O2/c1-9-3-5-10(6-4-9)14-7-12(2,8-15)11(16)13-14/h3-6,15H,7-8H2,1-2H3,(H,13,16)

InChIKey

UWOZQBARAREECT-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-4-methyl-1-(4-methylphenyl)pyrazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1341
Patents: 220.12119 Da
Monoisotopic Mass: 1.9
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]+	221.128466	149.4
[M+Na]+	243.110408	157.9
[M-H]-	219.113914	151.2
[M+NH4]+	238.155013	167.8
[M+K]+	259.084348	153.7
[M+H-H2O]+	203.118450	142.7
[M+HCOO]-	265.119391	167.4
[M+CH3COO]-	279.135041	183.1
[M+Na-2H]-	241.095856	152.1
[M]+	220.12064142	146.7
[M]-	220.12173858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe