CID 21706426

1-methoxy-2-methylbut-3-yn-2-ol

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(COC)(C#C)O

InChI

InChI=1S/C6H10O2/c1-4-6(2,7)5-8-3/h1,7H,5H2,2-3H3

InChIKey

JEBUUQLXYVZBJV-UHFFFAOYSA-N

Compound name

1-methoxy-2-methylbut-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 114.06808 Da
Monoisotopic Mass: -0.3
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]+	115.075356	123.6
[M+Na]+	137.057298	133.2
[M-H]-	113.060804	122.6
[M+NH4]+	132.101903	143.6
[M+K]+	153.031238	132.4
[M+H-H2O]+	97.065340	114.2
[M+HCOO]-	159.066281	139.7
[M+CH3COO]-	173.081931	176.7
[M+Na-2H]-	135.042746	130.1
[M]+	114.06753142	119.6
[M]-	114.06862858	119.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe