CID 9027

3,6-dimethyloctan-3-ol

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

CCC(C)CCC(C)(CC)O

InChI

InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3

InChIKey

NPHCXUPGMINOPP-UHFFFAOYSA-N

Compound name

3,6-dimethyloctan-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 236
References: 412
Patents: 158.16707 Da
Monoisotopic Mass: 3.3
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]+	159.17435	139.7
[M+Na]+	181.15629	148.9
[M+NH4]+	176.20089	147.3
[M+K]+	197.13023	143.8
[M-H]-	157.15979	138.4
[M+Na-2H]-	179.14174	142.4
[M]+	158.16652	140.5
[M]-	158.16762	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe