CID 7746

1-hexyn-3-ol

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CCCC(C#C)O

InChI

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3

InChIKey

LTFTWJYRQNTCHI-UHFFFAOYSA-N

Compound name

hex-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1628
Patents: 98.073166 Da
Monoisotopic Mass: 0.9
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]+	99.080442	118.9
[M+Na]+	121.06238	129.2
[M+NH4]+	116.10699	123.6
[M+K]+	137.03632	121.3
[M-H]-	97.065890	110.6
[M+Na-2H]-	119.04783	120.3
[M]+	98.072617	117.0
[M]-	98.073715	117.0

Literature stripe

literature stripe

Patent stripe

patents stripe