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: 1816
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	119.2
[M+Na]+	121.062384	128.4
[M-H]-	97.065890	118.0
[M+NH4]+	116.106989	139.7
[M+K]+	137.036324	127.0
[M+H-H2O]+	81.070426	109.5
[M+HCOO]-	143.071367	135.6
[M+CH3COO]-	157.087017	175.5
[M+Na-2H]-	119.047832	124.3
[M]+	98.07261742	113.7
[M]-	98.07371458	113.7

Literature stripe

literature stripe

Patent stripe

patents stripe