CID 93012

4-ethyl-1-octyn-3-ol

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCCCC(CC)C(C#C)O

InChI

InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3

InChIKey

CUUQUEAUUPYEKK-UHFFFAOYSA-N

Compound name

4-ethyloct-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1161
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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]+	155.143046	136.4
[M+Na]+	177.124988	143.8
[M-H]-	153.128494	134.6
[M+NH4]+	172.169593	154.8
[M+K]+	193.098928	141.8
[M+H-H2O]+	137.133030	126.0
[M+HCOO]-	199.133971	150.7
[M+CH3COO]-	213.149621	187.1
[M+Na-2H]-	175.110436	138.3
[M]+	154.13522142	131.6
[M]-	154.13631858	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe