CID 140750

2-octyn-1-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCCC#CCO

InChI

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3

InChIKey

TTWYFVOMGMBZCF-UHFFFAOYSA-N

Compound name

oct-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 506
Patents: 126.10446 Da
Monoisotopic Mass: 2.2
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]+	127.111736	126.5
[M+Na]+	149.093678	135.3
[M-H]-	125.097184	125.0
[M+NH4]+	144.138283	146.2
[M+K]+	165.067618	133.1
[M+H-H2O]+	109.101720	116.5
[M+HCOO]-	171.102661	143.3
[M+CH3COO]-	185.118311	179.0
[M+Na-2H]-	147.079126	131.9
[M]+	126.10391142	122.2
[M]-	126.10500858	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe