CID 90928

1,3-nonanediol

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

CCCCCCC(CCO)O

InChI

InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3

InChIKey

CGNJFUJNEYIYRZ-UHFFFAOYSA-N

Compound name

nonane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 837
Patents: 160.14633 Da
Monoisotopic Mass: 2.2
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]+	161.153606	140.8
[M+Na]+	183.135548	145.7
[M-H]-	159.139054	137.7
[M+NH4]+	178.180153	160.4
[M+K]+	199.109488	144.2
[M+H-H2O]+	143.143590	136.1
[M+HCOO]-	205.144531	160.0
[M+CH3COO]-	219.160181	175.7
[M+Na-2H]-	181.120996	143.8
[M]+	160.14578142	141.6
[M]-	160.14687858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe