CID 6786

Dihexyl phthalate

Structural Information

Molecular Formula

C₂₀H₃₀O₄

SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

InChI

InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChIKey

KCXZNSGUUQJJTR-UHFFFAOYSA-N

Compound name

dihexyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 65
References: 16748
Patents: 334.21442 Da
Monoisotopic Mass: 6.9
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]+	335.221696	185.2
[M+Na]+	357.203638	188.7
[M-H]-	333.207144	187.2
[M+NH4]+	352.248243	198.9
[M+K]+	373.177578	186.1
[M+H-H2O]+	317.211680	177.2
[M+HCOO]-	379.212621	205.3
[M+CH3COO]-	393.228271	212.1
[M+Na-2H]-	355.189086	184.3
[M]+	334.21387142	192.4
[M]-	334.21496858	192.4

Literature stripe

literature stripe

Patent stripe

patents stripe