CID 122714131

2109252-96-0

Structural Information

Molecular Formula
C8H12O6
SMILES
CCOC(=O)C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H12O6/c1-2-14-8(13)5(3-6(9)10)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKey
LSGVTQNLNBOTEX-UHFFFAOYSA-N
Compound name
3-ethoxycarbonylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

204.06339 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.070666 142.0
[M+Na]+ 227.052608 147.3
[M-H]- 203.056114 139.3
[M+NH4]+ 222.097213 159.1
[M+K]+ 243.026548 147.9
[M+H-H2O]+ 187.060650 137.1
[M+HCOO]- 249.061591 160.2
[M+CH3COO]- 263.077241 180.5
[M+Na-2H]- 225.038056 142.2
[M]+ 204.06284142 144.2
[M]- 204.06393858 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.