CID 125511696

2307784-83-2

Structural Information

Molecular Formula
C8H12O5
SMILES
C[C@@H]1C[C@@H](O[C@H]1C(=O)OC)C(=O)O
InChI
InChI=1S/C8H12O5/c1-4-3-5(7(9)10)13-6(4)8(11)12-2/h4-6H,3H2,1-2H3,(H,9,10)/t4-,5-,6-/m1/s1
InChIKey
CPLXCIXREPKZSZ-HSUXUTPPSA-N
Compound name
(2R,4R,5R)-5-methoxycarbonyl-4-methyloxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.06847 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 137.5
[M+Na]+ 211.057688 144.5
[M-H]- 187.061194 140.5
[M+NH4]+ 206.102293 157.0
[M+K]+ 227.031628 145.7
[M+H-H2O]+ 171.065730 133.1
[M+HCOO]- 233.066671 157.2
[M+CH3COO]- 247.082321 178.6
[M+Na-2H]- 209.043136 139.1
[M]+ 188.06792142 138.9
[M]- 188.06901858 138.9
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.