CID 91701185

6,8-icosanedione

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCCCCCCCC(=O)CC(=O)CCCCC
InChI
InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-15-17-20(22)18-19(21)16-14-6-4-2/h3-18H2,1-2H3
InChIKey
RPQVHNSWIOVYEA-UHFFFAOYSA-N
Compound name
icosane-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

310.28717 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.294446 186.9
[M+Na]+ 333.276388 188.4
[M-H]- 309.279894 184.7
[M+NH4]+ 328.320993 201.6
[M+K]+ 349.250328 185.1
[M+H-H2O]+ 293.284430 179.9
[M+HCOO]- 355.285371 204.9
[M+CH3COO]- 369.301021 213.0
[M+Na-2H]- 331.261836 184.0
[M]+ 310.28662142 193.7
[M]- 310.28771858 193.7
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