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

37
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 132.6
[M+Na]+ 191.06786 141.5
[M-H]- 167.07136 135.3
[M+NH4]+ 186.11246 151.4
[M+K]+ 207.04180 139.8
[M+H-H2O]+ 151.07590 122.0
[M+HCOO]- 213.07684 146.9
[M+CH3COO]- 227.09249 184.4
[M+Na-2H]- 189.05331 138.5
[M]+ 168.07809 126.6
[M]- 168.07919 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe