CID 140528

3,4-diethyl-3-hexanol

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

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

InChI

InChI=1S/C10H22O/c1-5-9(6-2)10(11,7-3)8-4/h9,11H,5-8H2,1-4H3

InChIKey

WKHFIEUDEJOTPQ-UHFFFAOYSA-N

Compound name

3,4-diethylhexan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 158.16707 Da
Monoisotopic Mass: 3.3
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]+	159.17435	140.9
[M+Na]+	181.15629	146.3
[M-H]-	157.15979	139.5
[M+NH4]+	176.20089	161.6
[M+K]+	197.13023	145.5
[M+H-H2O]+	141.16433	136.9
[M+HCOO]-	203.16527	159.6
[M+CH3COO]-	217.18092	179.8
[M+Na-2H]-	179.14174	144.8
[M]+	158.16652	142.1
[M]-	158.16762	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe