CID 88241

3-ethyl-3-heptanol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

CCCCC(CC)(CC)O

InChI

InChI=1S/C9H20O/c1-4-7-8-9(10,5-2)6-3/h10H,4-8H2,1-3H3

InChIKey

XKRZDNKKANUBPV-UHFFFAOYSA-N

Compound name

3-ethylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 300
Patents: 144.15141 Da
Monoisotopic Mass: 3.0
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]+	145.15869	136.3
[M+Na]+	167.14063	142.4
[M-H]-	143.14413	135.0
[M+NH4]+	162.18523	157.6
[M+K]+	183.11457	141.4
[M+H-H2O]+	127.14867	132.4
[M+HCOO]-	189.14961	156.4
[M+CH3COO]-	203.16526	176.0
[M+Na-2H]-	165.12608	142.0
[M]+	144.15086	137.8
[M]-	144.15196	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe