CID 15297

3,6-dimethyl-3-heptanol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

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

InChI

InChI=1S/C9H20O/c1-5-9(4,10)7-6-8(2)3/h8,10H,5-7H2,1-4H3

InChIKey

HVPGGLNDHUWMLS-UHFFFAOYSA-N

Compound name

3,6-dimethylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 45
Patents: 144.15141 Da
Monoisotopic Mass: 2.7
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]+	145.158686	136.2
[M+Na]+	167.140628	142.1
[M-H]-	143.144134	135.0
[M+NH4]+	162.185233	157.4
[M+K]+	183.114568	141.5
[M+H-H2O]+	127.148670	132.4
[M+HCOO]-	189.149611	155.3
[M+CH3COO]-	203.165261	176.8
[M+Na-2H]-	165.126076	140.6
[M]+	144.15086142	137.1
[M]-	144.15195858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe