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

No literature data available for this compound.

Patent stripe

patents stripe