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
2
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 174.6
[M+Na]+ 359.11012 178.8
[M-H]- 335.11362 174.9
[M+NH4]+ 354.15472 186.2
[M+K]+ 375.08406 177.8
[M+H-H2O]+ 319.11816 167.9
[M+HCOO]- 381.11910 190.7
[M+CH3COO]- 395.13475 208.0
[M+Na-2H]- 357.09557 170.7
[M]+ 336.12035 178.5
[M]- 336.12145 178.5
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.