CID 143461

57355-72-3

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCC#CCC(C)O

InChI

InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h8-9H,3-4,7H2,1-2H3

InChIKey

BKGZMBTUPJVTIZ-UHFFFAOYSA-N

Compound name

oct-4-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
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	127.8
[M+Na]+	149.09368	136.4
[M-H]-	125.09718	126.4
[M+NH4]+	144.13828	147.5
[M+K]+	165.06762	134.6
[M+H-H2O]+	109.10172	117.8
[M+HCOO]-	171.10266	143.7
[M+CH3COO]-	185.11831	179.7
[M+Na-2H]-	147.07913	131.9
[M]+	126.10391	122.9
[M]-	126.10501	122.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe