CID 13182497

Icosan-5-one

Structural Information

Molecular Formula
C20H40O
SMILES
CCCCCCCCCCCCCCCC(=O)CCCC
InChI
InChI=1S/C20H40O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20(21)18-6-4-2/h3-19H2,1-2H3
InChIKey
NAIIRUNVUBLOHD-UHFFFAOYSA-N
Compound name
icosan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

296.30792 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.315196 184.9
[M+Na]+ 319.297138 186.4
[M-H]- 295.300644 182.6
[M+NH4]+ 314.341743 200.4
[M+K]+ 335.271078 182.8
[M+H-H2O]+ 279.305180 177.9
[M+HCOO]- 341.306121 203.5
[M+CH3COO]- 355.321771 211.3
[M+Na-2H]- 317.282586 183.2
[M]+ 296.30737142 191.6
[M]- 296.30846858 191.6
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