CID 7985

Dihexyl nonanedioate

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
InChIKey
MJOKHGMXPJXFTG-UHFFFAOYSA-N
Compound name
dihexyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

1621
Patents

356.29266 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 197.3
[M+Na]+ 379.281878 198.5
[M-H]- 355.285384 195.0
[M+NH4]+ 374.326483 210.3
[M+K]+ 395.255818 196.0
[M+H-H2O]+ 339.289920 189.8
[M+HCOO]- 401.290861 215.6
[M+CH3COO]- 415.306511 218.3
[M+Na-2H]- 377.267326 194.0
[M]+ 356.29211142 207.3
[M]- 356.29320858 207.3
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