CID 62546

Dioctyl terephthalate

Structural Information

Molecular Formula

C₂₄H₃₈O₄

SMILES

CCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCC

InChI

InChI=1S/C24H38O4/c1-3-5-7-9-11-13-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3

InChIKey

OEIWPNWSDYFMIL-UHFFFAOYSA-N

Compound name

dioctyl benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 8689
Patents: 390.277 Da
Monoisotopic Mass: 9.9
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]+	391.28428	201.6
[M+Na]+	413.26622	210.3
[M+NH4]+	408.31082	206.1
[M+K]+	429.24016	202.5
[M-H]-	389.26972	201.4
[M+Na-2H]-	411.25167	203.4
[M]+	390.27645	202.5
[M]-	390.27755	202.5

Literature stripe

literature stripe

Patent stripe

patents stripe