CID 12483

Diethyl terephthalate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

InChI=1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChIKey

ONIHPYYWNBVMID-UHFFFAOYSA-N

Compound name

diethyl benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 8519
Patents: 222.0892 Da
Monoisotopic Mass: 3.8
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]+	223.09648	148.5
[M+Na]+	245.07842	159.8
[M+NH4]+	240.12302	155.1
[M+K]+	261.05236	154.7
[M-H]-	221.08192	148.9
[M+Na-2H]-	243.06387	153.5
[M]+	222.08865	149.9
[M]-	222.08975	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe