CID 85646

Diethyl pyromellitate

Structural Information

Molecular Formula

C₁₄H₁₄O₈

SMILES

CCOC(=O)C1=CC(=C(C=C1C(=O)O)C(=O)OCC)C(=O)O

InChI

InChI=1S/C14H14O8/c1-3-21-13(19)9-5-8(12(17)18)10(14(20)22-4-2)6-7(9)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)

InChIKey

FKBDSZNRJFOVHK-UHFFFAOYSA-N

Compound name

2,5-bis(ethoxycarbonyl)terephthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 211
Patents: 310.06888 Da
Monoisotopic Mass: 1.4
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]+	311.07616	165.7
[M+Na]+	333.05810	173.6
[M+NH4]+	328.10270	168.1
[M+K]+	349.03204	173.0
[M-H]-	309.06160	162.0
[M+Na-2H]-	331.04355	165.9
[M]+	310.06833	165.1
[M]-	310.06943	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe