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
3
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]+ 205.07067 142.0
[M+Na]+ 227.05261 147.3
[M-H]- 203.05611 139.3
[M+NH4]+ 222.09721 159.1
[M+K]+ 243.02655 147.9
[M+H-H2O]+ 187.06065 137.1
[M+HCOO]- 249.06159 160.2
[M+CH3COO]- 263.07724 180.5
[M+Na-2H]- 225.03806 142.2
[M]+ 204.06284 144.2
[M]- 204.06394 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.