CID 98279

4-methyl-1-pentyn-3-ol

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CC(C)C(C#C)O

InChI

InChI=1S/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3

InChIKey

UTIFIONYBLSHIL-UHFFFAOYSA-N

Compound name

4-methylpent-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 391
Patents: 98.073166 Da
Monoisotopic Mass: 1.0
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]+	99.080442	120.2
[M+Na]+	121.062384	129.2
[M-H]-	97.065890	119.1
[M+NH4]+	116.106989	140.6
[M+K]+	137.036324	128.2
[M+H-H2O]+	81.070426	110.5
[M+HCOO]-	143.071367	135.7
[M+CH3COO]-	157.087017	176.3
[M+Na-2H]-	119.047832	124.0
[M]+	98.07261742	114.1
[M]-	98.07371458	114.1

Literature stripe

literature stripe

Patent stripe

patents stripe