CID 10374472

5,5-dimethylhex-3-yn-1-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(C)(C)C#CCCO

InChI

InChI=1S/C8H14O/c1-8(2,3)6-4-5-7-9/h9H,5,7H2,1-3H3

InChIKey

UBKDWFWJSKMFQA-UHFFFAOYSA-N

Compound name

5,5-dimethylhex-3-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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]+	127.111736	129.9
[M+Na]+	149.093678	139.0
[M-H]-	125.097184	128.8
[M+NH4]+	144.138283	149.7
[M+K]+	165.067618	137.3
[M+H-H2O]+	109.101720	120.4
[M+HCOO]-	171.102661	145.2
[M+CH3COO]-	185.118311	179.2
[M+Na-2H]-	147.079126	135.4
[M]+	126.10391142	125.1
[M]-	126.10500858	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe