CID 83681201

Methyl 3-oxo-3-(oxolan-3-yl)propanoate

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)CC(=O)C1CCOC1
InChI
InChI=1S/C8H12O4/c1-11-8(10)4-7(9)6-2-3-12-5-6/h6H,2-5H2,1H3
InChIKey
NJNVMXDCLJJRHB-UHFFFAOYSA-N
Compound name
methyl 3-oxo-3-(oxolan-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.2
[M+Na]+ 195.06278 141.9
[M-H]- 171.06628 139.9
[M+NH4]+ 190.10738 156.5
[M+K]+ 211.03672 143.4
[M+H-H2O]+ 155.07082 131.1
[M+HCOO]- 217.07176 157.2
[M+CH3COO]- 231.08741 176.5
[M+Na-2H]- 193.04823 139.3
[M]+ 172.07301 137.1
[M]- 172.07411 137.1
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