CID 12723

690-94-8

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

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

InChI

InChI=1S/C7H10O/c1-4-5-6-7(2,3)8/h4,8H,1H2,2-3H3

InChIKey

OYWGYGPXPDGOGH-UHFFFAOYSA-N

Compound name

2-methylhex-5-en-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 26
Patents: 110.073166 Da
Monoisotopic Mass: 1.2
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]+	111.08044	125.7
[M+Na]+	133.06238	135.4
[M-H]-	109.06589	124.7
[M+NH4]+	128.10699	145.9
[M+K]+	149.03632	133.3
[M+H-H2O]+	93.070426	116.4
[M+HCOO]-	155.07137	141.4
[M+CH3COO]-	169.08702	175.6
[M+Na-2H]-	131.04783	131.6
[M]+	110.07262	119.9
[M]-	110.07371	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe