CID 155898861

Mono(2-ethyl-oxo-hexyl) trimelliate

Structural Information

Molecular Formula
C17H20O7
SMILES
CCC(CCC(=O)C)COC(=O)C1=C(C=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C17H20O7/c1-3-11(5-4-10(2)18)9-24-17(23)14-8-12(15(19)20)6-7-13(14)16(21)22/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
BAIGYCWXMXEZKY-UHFFFAOYSA-N
Compound name
2-(2-ethyl-5-oxohexoxy)carbonylterephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1209 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12818 175.6
[M+Na]+ 359.11012 182.6
[M+NH4]+ 354.15472 177.9
[M+K]+ 375.08406 181.4
[M-H]- 335.11362 172.0
[M+Na-2H]- 357.09557 175.4
[M]+ 336.12035 174.9
[M]- 336.12145 174.9
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.