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

19
Patents

158.0579 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 129.1
[M+Na]+ 181.04712 135.6
[M-H]- 157.05062 133.2
[M+NH4]+ 176.09172 148.6
[M+K]+ 197.02106 137.2
[M+H-H2O]+ 141.05516 123.9
[M+HCOO]- 203.05610 149.5
[M+CH3COO]- 217.07175 174.1
[M+Na-2H]- 179.03257 134.8
[M]+ 158.05735 128.8
[M]- 158.05845 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