CID 97815

3-methyl-1-penten-4-yn-3-ol

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3

InChIKey

VBATUBQIYXCZPA-UHFFFAOYSA-N

Compound name

3-methylpent-1-en-4-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 539
Patents: 96.05752 Da
Monoisotopic Mass: 0.7
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]+	97.064796	121.0
[M+Na]+	119.04674	131.0
[M-H]-	95.050244	120.2
[M+NH4]+	114.09134	141.6
[M+K]+	135.02068	129.1
[M+H-H2O]+	79.054780	111.9
[M+HCOO]-	141.05572	137.0
[M+CH3COO]-	155.07137	174.1
[M+Na-2H]-	117.03219	127.4
[M]+	96.056971	115.0
[M]-	96.058069	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe