CID 13739

Bis(2-hydroxyethyl) terephthalate

Structural Information

Molecular Formula

C₁₂H₁₄O₆

SMILES

C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO

InChI

InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2

InChIKey

QPKOBORKPHRBPS-UHFFFAOYSA-N

Compound name

bis(2-hydroxyethyl) benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 30630
Patents: 254.07904 Da
Monoisotopic Mass: 1.7
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]+	255.086316	154.2
[M+Na]+	277.068258	160.1
[M-H]-	253.071764	154.9
[M+NH4]+	272.112863	169.5
[M+K]+	293.042198	158.9
[M+H-H2O]+	237.076300	147.8
[M+HCOO]-	299.077241	174.5
[M+CH3COO]-	313.092891	187.6
[M+Na-2H]-	275.053706	156.8
[M]+	254.07849142	157.7
[M]-	254.07958858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe