CID 156626

Hexyl 2-ethylhexyl phthalate

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI
InChI=1S/C22H34O4/c1-4-7-9-12-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-18(6-3)13-8-5-2/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3
InChIKey
BZGXQJVPKYXMDX-UHFFFAOYSA-N
Compound name
2-O-(2-ethylhexyl) 1-O-hexyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

362.2457 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 194.5
[M+Na]+ 385.23492 197.0
[M-H]- 361.23842 196.2
[M+NH4]+ 380.27952 206.9
[M+K]+ 401.20886 194.4
[M+H-H2O]+ 345.24296 186.3
[M+HCOO]- 407.24390 212.9
[M+CH3COO]- 421.25955 218.8
[M+Na-2H]- 383.22037 191.3
[M]+ 362.24515 201.8
[M]- 362.24625 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe