CID 92238

13047-13-7

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂

SMILES

CC1(CN(NC1=O)C2=CC=CC=C2)CO

InChI

InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)

InChIKey

DSVIHYOAKPVFEH-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5994
Patents: 206.10553 Da
Monoisotopic Mass: 1.5
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]+	207.11281	145.4
[M+Na]+	229.09475	153.4
[M-H]-	205.09825	147.0
[M+NH4]+	224.13935	164.0
[M+K]+	245.06869	149.5
[M+H-H2O]+	189.10279	138.6
[M+HCOO]-	251.10373	163.7
[M+CH3COO]-	265.11938	178.9
[M+Na-2H]-	227.08020	149.3
[M]+	206.10498	141.9
[M]-	206.10608	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe