CID 13166

1-octyn-3-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCCC(C#C)O

InChI

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3

InChIKey

VUGRNZHKYVHZSN-UHFFFAOYSA-N

Compound name

oct-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 1231
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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]+	127.11174	127.2
[M+Na]+	149.09368	135.7
[M-H]-	125.09718	125.7
[M+NH4]+	144.13828	146.7
[M+K]+	165.06762	133.8
[M+H-H2O]+	109.10172	117.1
[M+HCOO]-	171.10266	143.0
[M+CH3COO]-	185.11831	180.9
[M+Na-2H]-	147.07913	131.3
[M]+	126.10391	122.4
[M]-	126.10501	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe