CID 68819284

910332-89-7

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1(COCCC1=O)C(=O)OC
InChI
InChI=1S/C8H12O4/c1-8(7(10)11-2)5-12-4-3-6(8)9/h3-5H2,1-2H3
InChIKey
AJZICXLGVPFUJT-UHFFFAOYSA-N
Compound name
methyl 3-methyl-4-oxooxane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.07356 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 132.7
[M+Na]+ 195.06278 139.6
[M-H]- 171.06628 136.9
[M+NH4]+ 190.10738 153.7
[M+K]+ 211.03672 141.3
[M+H-H2O]+ 155.07082 128.3
[M+HCOO]- 217.07176 152.7
[M+CH3COO]- 231.08741 176.7
[M+Na-2H]- 193.04823 139.1
[M]+ 172.07301 133.1
[M]- 172.07411 133.1
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