CID 86706130

Methyl 4-ethynyloxane-4-carboxylate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

COC(=O)C1(CCOCC1)C#C

InChI

InChI=1S/C9H12O3/c1-3-9(8(10)11-2)4-6-12-7-5-9/h1H,4-7H2,2H3

InChIKey

ZWYOBCBPOGJGOK-UHFFFAOYSA-N

Compound name

methyl 4-ethynyloxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 168.07864 Da
Monoisotopic Mass: 0.5
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]+	169.085916	132.6
[M+Na]+	191.067858	141.5
[M-H]-	167.071364	135.3
[M+NH4]+	186.112463	151.4
[M+K]+	207.041798	139.8
[M+H-H2O]+	151.075900	122.0
[M+HCOO]-	213.076841	146.9
[M+CH3COO]-	227.092491	184.4
[M+Na-2H]-	189.053306	138.5
[M]+	168.07809142	126.6
[M]-	168.07918858	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe