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
4
Annotation Hits

1
References

8549
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 183.8
[M+Na]+ 337.23492 186.2
[M-H]- 313.23842 182.0
[M+NH4]+ 332.27952 198.5
[M+K]+ 353.20886 184.5
[M+H-H2O]+ 297.24296 176.8
[M+HCOO]- 359.24390 203.0
[M+CH3COO]- 373.25955 209.5
[M+Na-2H]- 335.22037 182.1
[M]+ 314.24515 192.6
[M]- 314.24625 192.6
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