CID 140547

3,4-dimethyl-2-hexanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

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

InChI

InChI=1S/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3

InChIKey

LBJWJHMCZHKLQU-UHFFFAOYSA-N

Compound name

3,4-dimethylhexan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 118
Patents: 130.13577 Da
Monoisotopic Mass: 2.6
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	132.6
[M+Na]+	153.124988	137.9
[M-H]-	129.128494	131.4
[M+NH4]+	148.169593	154.1
[M+K]+	169.098928	138.2
[M+H-H2O]+	113.133030	128.4
[M+HCOO]-	175.133971	151.5
[M+CH3COO]-	189.149621	175.2
[M+Na-2H]-	151.110436	134.3
[M]+	130.13522142	132.2
[M]-	130.13631858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe