CID 31271

Dioctyl adipate

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
NEHDRDVHPTWWFG-UHFFFAOYSA-N
Compound name
dioctyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

30
References

42978
Patents

370.30832 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 201.8
[M+Na]+ 393.297538 202.5
[M-H]- 369.301044 199.2
[M+NH4]+ 388.342143 207.2
[M+K]+ 409.271478 199.8
[M+H-H2O]+ 353.305580 194.1
[M+HCOO]- 415.306521 216.2
[M+CH3COO]- 429.322171 221.3
[M+Na-2H]- 391.282986 198.0
[M]+ 370.30777142 212.1
[M]- 370.30886858 212.1
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