CID 66083

3-hexyn-1-ol

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CCC#CCCO

InChI

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3

InChIKey

ODEHKVYXWLXRRR-UHFFFAOYSA-N

Compound name

hex-3-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 864
Patents: 98.073166 Da
Monoisotopic Mass: 1.1
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]+	99.080442	118.6
[M+Na]+	121.062384	128.1
[M-H]-	97.065890	117.4
[M+NH4]+	116.106989	139.2
[M+K]+	137.036324	126.4
[M+H-H2O]+	81.070426	108.9
[M+HCOO]-	143.071367	135.9
[M+CH3COO]-	157.087017	173.5
[M+Na-2H]-	119.047832	124.9
[M]+	98.07261742	113.6
[M]-	98.07371458	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe