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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.133256	170.9
[M+Na]+	331.115198	174.7
[M-H]-	307.118704	170.9
[M+NH4]+	326.159803	183.7
[M+K]+	347.089138	173.1
[M+H-H2O]+	291.123240	164.1
[M+HCOO]-	353.124181	188.0
[M+CH3COO]-	367.139831	201.2
[M+Na-2H]-	329.100646	169.0
[M]+	308.12543142	173.9
[M]-	308.12652858	173.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.