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]+ 337.128176 174.6
[M+Na]+ 359.110118 178.8
[M-H]- 335.113624 174.9
[M+NH4]+ 354.154723 186.2
[M+K]+ 375.084058 177.8
[M+H-H2O]+ 319.118160 167.9
[M+HCOO]- 381.119101 190.7
[M+CH3COO]- 395.134751 208.0
[M+Na-2H]- 357.095566 170.7
[M]+ 336.12035142 178.5
[M]- 336.12144858 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.