CID 140545

2,4-dimethyl-3-heptanol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

CCCC(C)C(C(C)C)O

InChI

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

InChIKey

PSCLFHNWSAXNJL-UHFFFAOYSA-N

Compound name

2,4-dimethylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 144.15141 Da
Monoisotopic Mass: 3.2
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]+	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

literature stripe

Patent stripe

patents stripe