CID 549550

Decane-5,6-diol

Structural Information

Molecular Formula

C₁₀H₂₂O₂

SMILES

CCCCC(C(CCCC)O)O

InChI

InChI=1S/C10H22O2/c1-3-5-7-9(11)10(12)8-6-4-2/h9-12H,3-8H2,1-2H3

InChIKey

FUGIIBWTNARRSF-UHFFFAOYSA-N

Compound name

decane-5,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1361
Patents: 174.16199 Da
Monoisotopic Mass: 2.6
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]+	175.169266	145.8
[M+Na]+	197.151208	150.1
[M-H]-	173.154714	142.7
[M+NH4]+	192.195813	164.8
[M+K]+	213.125148	148.8
[M+H-H2O]+	157.159250	141.1
[M+HCOO]-	219.160191	163.8
[M+CH3COO]-	233.175841	179.6
[M+Na-2H]-	195.136656	147.1
[M]+	174.16144142	146.3
[M]-	174.16253858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe