CID 7010451

10562-68-2

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CC(C)CC(CC(C)C)(C#C)O

InChI

InChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3

InChIKey

CSNWKQHTZXPWJS-UHFFFAOYSA-N

Compound name

4-ethynyl-2,6-dimethylheptan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 168.15141 Da
Monoisotopic Mass: 2.9
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]+	169.15869	142.6
[M+Na]+	191.14063	150.0
[M-H]-	167.14413	141.0
[M+NH4]+	186.18523	160.6
[M+K]+	207.11457	148.3
[M+H-H2O]+	151.14867	132.7
[M+HCOO]-	213.14961	155.2
[M+CH3COO]-	227.16526	190.1
[M+Na-2H]-	189.12608	144.4
[M]+	168.15086	137.7
[M]-	168.15196	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe