CID 19871663

3,6-dimethylheptan-2-ol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

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

InChI

InChI=1S/C9H20O/c1-7(2)5-6-8(3)9(4)10/h7-10H,5-6H2,1-4H3

InChIKey

NTDKHABICKZMPG-UHFFFAOYSA-N

Compound name

3,6-dimethylheptan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 64
Patents: 144.15141 Da
Monoisotopic Mass: 3.0
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]+	145.15869	135.8
[M+Na]+	167.14063	144.8
[M+NH4]+	162.18523	143.5
[M+K]+	183.11457	140.4
[M-H]-	143.14413	134.8
[M+Na-2H]-	165.12608	138.1
[M]+	144.15086	136.6
[M]-	144.15196	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe