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]+ 173.080836 132.7
[M+Na]+ 195.062778 139.6
[M-H]- 171.066284 136.9
[M+NH4]+ 190.107383 153.7
[M+K]+ 211.036718 141.3
[M+H-H2O]+ 155.070820 128.3
[M+HCOO]- 217.071761 152.7
[M+CH3COO]- 231.087411 176.7
[M+Na-2H]- 193.048226 139.1
[M]+ 172.07301142 133.1
[M]- 172.07410858 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