CID 3020635

5-ethyl-5-methylheptan-1-ol

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

CCC(C)(CC)CCCCO

InChI

InChI=1S/C10H22O/c1-4-10(3,5-2)8-6-7-9-11/h11H,4-9H2,1-3H3

InChIKey

TYFNQJAGNXQNCT-UHFFFAOYSA-N

Compound name

5-ethyl-5-methylheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 158.16707 Da
Monoisotopic Mass: 3.6
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]+	159.174346	141.0
[M+Na]+	181.156288	146.6
[M-H]-	157.159794	139.5
[M+NH4]+	176.200893	161.7
[M+K]+	197.130228	145.3
[M+H-H2O]+	141.164330	136.8
[M+HCOO]-	203.165271	160.7
[M+CH3COO]-	217.180921	179.0
[M+Na-2H]-	179.141736	146.1
[M]+	158.16652142	142.9
[M]-	158.16761858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe