CID 145459123

Mono-2-ethyl-5-carboxypentyl terephthalate

Structural Information

Molecular Formula
C16H20O6
SMILES
CCC(CCCC(=O)O)COC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C16H20O6/c1-2-11(4-3-5-14(17)18)10-22-16(21)13-8-6-12(7-9-13)15(19)20/h6-9,11H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKey
BIQPFHSSQDGFTK-UHFFFAOYSA-N
Compound name
4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
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 170.9
[M+Na]+ 331.11520 174.7
[M-H]- 307.11870 170.9
[M+NH4]+ 326.15980 183.7
[M+K]+ 347.08914 173.1
[M+H-H2O]+ 291.12324 164.1
[M+HCOO]- 353.12418 188.0
[M+CH3COO]- 367.13983 201.2
[M+Na-2H]- 329.10065 169.0
[M]+ 308.12543 173.9
[M]- 308.12653 173.9
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.