CID 8441

Dimethyl terephthalate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

COC(=O)C1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

InChIKey

WOZVHXUHUFLZGK-UHFFFAOYSA-N

Compound name

dimethyl benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 70
References: 109908
Patents: 194.0579 Da
Monoisotopic Mass: 2.2
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]+	195.065176	138.1
[M+Na]+	217.047118	146.1
[M-H]-	193.050624	142.2
[M+NH4]+	212.091723	157.6
[M+K]+	233.021058	145.9
[M+H-H2O]+	177.055160	132.3
[M+HCOO]-	239.056101	161.8
[M+CH3COO]-	253.071751	182.2
[M+Na-2H]-	215.032566	142.8
[M]+	194.05735142	141.8
[M]-	194.05844858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe