CID 140751

4-hexyn-3-ol

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CCC(C#CC)O

InChI

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h6-7H,4H2,1-2H3

InChIKey

KARLLBDFLHNKBO-UHFFFAOYSA-N

Compound name

hex-4-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 282
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	119.5
[M+Na]+	121.062384	128.8
[M-H]-	97.065890	118.4
[M+NH4]+	116.106989	140.0
[M+K]+	137.036324	127.4
[M+H-H2O]+	81.070426	109.8
[M+HCOO]-	143.071367	135.9
[M+CH3COO]-	157.087017	174.9
[M+Na-2H]-	119.047832	124.6
[M]+	98.07261742	114.0
[M]-	98.07371458	114.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe