CID 140548

3,4-dimethyl-3-hexanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

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

InChI

InChI=1S/C8H18O/c1-5-7(3)8(4,9)6-2/h7,9H,5-6H2,1-4H3

InChIKey

FJXOYCIYKQJAAF-UHFFFAOYSA-N

Compound name

3,4-dimethylhexan-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 84
Patents: 130.13577 Da
Monoisotopic Mass: 2.4
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]+	131.143046	131.5
[M+Na]+	153.124988	137.8
[M-H]-	129.128494	130.5
[M+NH4]+	148.169593	153.3
[M+K]+	169.098928	137.5
[M+H-H2O]+	113.133030	127.9
[M+HCOO]-	175.133971	150.9
[M+CH3COO]-	189.149621	173.7
[M+Na-2H]-	151.110436	136.5
[M]+	130.13522142	132.0
[M]-	130.13631858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe