CID 148386

2-ethyl-5-carboxypentyl phthalate

Structural Information

Molecular Formula
C16H20O6
SMILES
CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKey
XFGRNAPKLGXDGF-UHFFFAOYSA-N
Compound name
2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

56
References

58
Patents

308.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 171.0
[M+Na]+ 331.11520 178.6
[M+NH4]+ 326.15980 174.5
[M+K]+ 347.08914 176.1
[M-H]- 307.11870 168.4
[M+Na-2H]- 329.10065 172.0
[M]+ 308.12543 170.7
[M]- 308.12653 170.7
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

patents stripe