CID 91698819

5,7-icosanedione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

310.28717 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 186.9
[M+Na]+ 333.27639 188.4
[M-H]- 309.27989 184.7
[M+NH4]+ 328.32099 201.6
[M+K]+ 349.25033 185.1
[M+H-H2O]+ 293.28443 179.9
[M+HCOO]- 355.28537 204.9
[M+CH3COO]- 369.30102 213.0
[M+Na-2H]- 331.26184 184.0
[M]+ 310.28662 193.7
[M]- 310.28772 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