CID 112526

6-octen-4-yn-3-ol, 3,6-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CCC(C)(C#CC(=CC)C)O

InChI

InChI=1S/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h5,11H,6H2,1-4H3

InChIKey

XYRKRLCDCBKVGW-UHFFFAOYSA-N

Compound name

3,6-dimethyloct-6-en-4-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 152.12012 Da
Monoisotopic Mass: 2.6
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]+	153.127396	138.7
[M+Na]+	175.109338	147.2
[M-H]-	151.112844	137.3
[M+NH4]+	170.153943	157.5
[M+K]+	191.083278	144.7
[M+H-H2O]+	135.117380	129.0
[M+HCOO]-	197.118321	152.7
[M+CH3COO]-	211.133971	183.9
[M+Na-2H]-	173.094786	142.0
[M]+	152.11957142	133.2
[M]-	152.12066858	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.