CID 67507804

Methyl 3-oxooxane-4-carboxylate

Structural Information

Molecular Formula
C7H10O4
SMILES
COC(=O)C1CCOCC1=O
InChI
InChI=1S/C7H10O4/c1-10-7(9)5-2-3-11-4-6(5)8/h5H,2-4H2,1H3
InChIKey
MWMWCWFQGDBSIR-UHFFFAOYSA-N
Compound name
methyl 3-oxooxane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

158.0579 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 129.1
[M+Na]+ 181.047118 135.6
[M-H]- 157.050624 133.2
[M+NH4]+ 176.091723 148.6
[M+K]+ 197.021058 137.2
[M+H-H2O]+ 141.055160 123.9
[M+HCOO]- 203.056101 149.5
[M+CH3COO]- 217.071751 174.1
[M+Na-2H]- 179.032566 134.8
[M]+ 158.05735142 128.8
[M]- 158.05844858 128.8
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