CID 8046

Dihexyl adipate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChI
InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3
InChIKey
HHECSPXBQJHZAF-UHFFFAOYSA-N
Compound name
dihexyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5562
Patents

314.2457 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 181.5
[M+Na]+ 337.23492 188.2
[M+NH4]+ 332.27952 185.8
[M+K]+ 353.20886 182.0
[M-H]- 313.23842 178.6
[M+Na-2H]- 335.22037 180.8
[M]+ 314.24515 181.2
[M]- 314.24625 181.2
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