CID 130122708

2-(prop-2-yn-1-yl)hexan-1-ol

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCCC(CC#C)CO

InChI

InChI=1S/C9H16O/c1-3-5-7-9(8-10)6-4-2/h2,9-10H,3,5-8H2,1H3

InChIKey

URULHGMRATTZEQ-UHFFFAOYSA-N

Compound name

2-prop-2-ynylhexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 140.12012 Da
Monoisotopic Mass: 2.4
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]+	141.127396	131.2
[M+Na]+	163.109338	139.3
[M-H]-	139.112844	129.6
[M+NH4]+	158.153943	150.2
[M+K]+	179.083278	137.2
[M+H-H2O]+	123.117380	121.0
[M+HCOO]-	185.118321	146.7
[M+CH3COO]-	199.133971	183.6
[M+Na-2H]-	161.094786	134.8
[M]+	140.11957142	126.8
[M]-	140.12066858	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.