CID 98266

3,5-dimethyl-3-hexanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

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

InChI

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

InChIKey

INMGJWCKWKKMPN-UHFFFAOYSA-N

Compound name

3,5-dimethylhexan-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 176
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]+	131.14305	130.9
[M+Na]+	153.12499	140.4
[M+NH4]+	148.16959	138.7
[M+K]+	169.09893	135.9
[M-H]-	129.12849	129.6
[M+Na-2H]-	151.11044	134.0
[M]+	130.13522	131.8
[M]-	130.13632	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe