CID 61022

108-63-4

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCC(C)OC(=O)CCCCC(=O)OC(C)CCCCCC
InChI
InChI=1S/C22H42O4/c1-5-7-9-11-15-19(3)25-21(23)17-13-14-18-22(24)26-20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKey
RTUMJAGKSDIHOW-UHFFFAOYSA-N
Compound name
dioctan-2-yl hexanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9
Patents

370.30832 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 202.6
[M+Na]+ 393.29754 203.0
[M-H]- 369.30104 200.3
[M+NH4]+ 388.34214 209.5
[M+K]+ 409.27148 201.3
[M+H-H2O]+ 353.30558 195.2
[M+HCOO]- 415.30652 210.7
[M+CH3COO]- 429.32217 222.9
[M+Na-2H]- 391.28299 196.3
[M]+ 370.30777 211.7
[M]- 370.30887 211.7
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