CID 205830

18749-84-3

Structural Information

Molecular Formula

C₃₂H₅₄O₄

SMILES

CCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCCCCCC

InChI

InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-21-27-35-31(33)29-23-25-30(26-24-29)32(34)36-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-28H2,1-2H3

InChIKey

NFDQHOWZPAMCOV-UHFFFAOYSA-N

Compound name

didodecyl benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 502.40222 Da
Monoisotopic Mass: 14.2
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]+	503.409496	238.8
[M+Na]+	525.391438	237.1
[M-H]-	501.394944	238.3
[M+NH4]+	520.436043	245.4
[M+K]+	541.365378	231.6
[M+H-H2O]+	485.399480	228.5
[M+HCOO]-	547.400421	254.7
[M+CH3COO]-	561.416071	246.9
[M+Na-2H]-	523.376886	231.6
[M]+	502.40167142	250.3
[M]-	502.40276858	250.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe