CID 610139

Diethyl 5-(hydroxymethyl)isophthalate

Structural Information

Molecular Formula

C₁₃H₁₆O₅

SMILES

CCOC(=O)C1=CC(=CC(=C1)CO)C(=O)OCC

InChI

InChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3

InChIKey

AMRPMZYDTZVKTP-UHFFFAOYSA-N

Compound name

diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 279
Patents: 252.09978 Da
Monoisotopic Mass: 1.5
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]+	253.10706	156.0
[M+Na]+	275.08900	166.4
[M+NH4]+	270.13360	161.5
[M+K]+	291.06294	162.2
[M-H]-	251.09250	155.3
[M+Na-2H]-	273.07445	159.4
[M]+	252.09923	156.9
[M]-	252.10033	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe