CID 20684416

158878-90-1

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC(C)(COC)C#C

InChI

InChI=1S/C7H12O/c1-5-7(2,3)6-8-4/h1H,6H2,2-4H3

InChIKey

FMBSFOQHDSGOIT-UHFFFAOYSA-N

Compound name

4-methoxy-3,3-dimethylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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]+	113.096086	123.3
[M+Na]+	135.078028	133.1
[M-H]-	111.081534	123.6
[M+NH4]+	130.122633	144.1
[M+K]+	151.051968	132.4
[M+H-H2O]+	95.086070	113.8
[M+HCOO]-	157.087011	140.3
[M+CH3COO]-	171.102661	180.2
[M+Na-2H]-	133.063476	130.0
[M]+	112.08826142	120.1
[M]-	112.08935858	120.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe