CID 110251

Triethylene glycol phthalate

Structural Information

Molecular Formula

C₁₄H₁₈O₇

SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)OCCOCCOCCO

InChI

InChI=1S/C14H18O7/c15-5-6-19-7-8-20-9-10-21-14(18)12-4-2-1-3-11(12)13(16)17/h1-4,15H,5-10H2,(H,16,17)

InChIKey

NQEUTICDPLLXAY-UHFFFAOYSA-N

Compound name

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 60
Patents: 298.10526 Da
Monoisotopic Mass: 0.6
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]+	299.112536	165.3
[M+Na]+	321.094478	170.0
[M-H]-	297.097984	165.5
[M+NH4]+	316.139083	178.6
[M+K]+	337.068418	169.0
[M+H-H2O]+	281.102520	158.1
[M+HCOO]-	343.103461	185.0
[M+CH3COO]-	357.119111	196.4
[M+Na-2H]-	319.079926	167.0
[M]+	298.10471142	171.0
[M]-	298.10580858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe