CID 84694

3-octyn-1-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCC#CCCO

InChI

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

InChIKey

LRZGRGVRZSDRTK-UHFFFAOYSA-N

Compound name

oct-3-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 292
Patents: 126.10446 Da
Monoisotopic Mass: 2.1
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]+	127.11174	126.5
[M+Na]+	149.09368	135.3
[M-H]-	125.09718	125.0
[M+NH4]+	144.13828	146.2
[M+K]+	165.06762	133.1
[M+H-H2O]+	109.10172	116.5
[M+HCOO]-	171.10266	143.3
[M+CH3COO]-	185.11831	179.0
[M+Na-2H]-	147.07913	131.9
[M]+	126.10391	122.2
[M]-	126.10501	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe