CID 118518

4,4-dimethoxybut-1-yne

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

COC(CC#C)OC

InChI

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

InChIKey

GOMUIECMAFYRJQ-UHFFFAOYSA-N

Compound name

4,4-dimethoxybut-1-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 114.06808 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]+	115.07536	119.6
[M+Na]+	137.05730	129.1
[M-H]-	113.06080	119.6
[M+NH4]+	132.10190	140.0
[M+K]+	153.03124	129.0
[M+H-H2O]+	97.065340	109.4
[M+HCOO]-	159.06628	137.6
[M+CH3COO]-	173.08193	179.7
[M+Na-2H]-	135.04275	125.2
[M]+	114.06753	117.2
[M]-	114.06863	117.2

Literature stripe

literature stripe

Patent stripe

patents stripe