CID 106823

2-nonanone, 3-(hydroxymethyl)-

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCCCC(CO)C(=O)C

InChI

InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3

InChIKey

DIZUHEORFPDTIQ-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)nonan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 467
Patents: 172.14633 Da
Monoisotopic Mass: 2.3
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]+	173.153606	143.4
[M+Na]+	195.135548	148.4
[M-H]-	171.139054	141.7
[M+NH4]+	190.180153	163.1
[M+K]+	211.109488	147.5
[M+H-H2O]+	155.143590	138.5
[M+HCOO]-	217.144531	163.1
[M+CH3COO]-	231.160181	181.3
[M+Na-2H]-	193.120996	145.3
[M]+	172.14578142	145.2
[M]-	172.14687858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe