CID 55303439

855427-61-1

Structural Information

Molecular Formula
C6H8O4
SMILES
CC1(CC(=O)OC1)C(=O)O
InChI
InChI=1S/C6H8O4/c1-6(5(8)9)2-4(7)10-3-6/h2-3H2,1H3,(H,8,9)
InChIKey
XEDYMEFSLUXXCA-UHFFFAOYSA-N
Compound name
3-methyl-5-oxooxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.04225 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04953 124.6
[M+Na]+ 167.03147 132.7
[M-H]- 143.03497 127.8
[M+NH4]+ 162.07607 147.7
[M+K]+ 183.00541 133.6
[M+H-H2O]+ 127.03951 121.4
[M+HCOO]- 189.04045 145.8
[M+CH3COO]- 203.05610 168.4
[M+Na-2H]- 165.01692 130.4
[M]+ 144.04170 124.4
[M]- 144.04280 124.4
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

No patent data available for this compound.