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
7
Annotation Hits

65
References

15525
Patents

334.21442 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 185.2
[M+Na]+ 357.20364 188.7
[M-H]- 333.20714 187.2
[M+NH4]+ 352.24824 198.9
[M+K]+ 373.17758 186.1
[M+H-H2O]+ 317.21168 177.2
[M+HCOO]- 379.21262 205.3
[M+CH3COO]- 393.22827 212.1
[M+Na-2H]- 355.18909 184.3
[M]+ 334.21387 192.4
[M]- 334.21497 192.4
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