CID 15618506

5-pentylcyclohexane-1,3-dione

Structural Information

Molecular Formula
C11H18O2
SMILES
CCCCCC1CC(=O)CC(=O)C1
InChI
InChI=1S/C11H18O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h9H,2-8H2,1H3
InChIKey
DBEXKDYDVZVANM-UHFFFAOYSA-N
Compound name
5-pentylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

182.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 140.8
[M+Na]+ 205.119898 146.7
[M-H]- 181.123404 143.7
[M+NH4]+ 200.164503 161.0
[M+K]+ 221.093838 144.9
[M+H-H2O]+ 165.127940 135.3
[M+HCOO]- 227.128881 161.2
[M+CH3COO]- 241.144531 183.1
[M+Na-2H]- 203.105346 143.7
[M]+ 182.13013142 139.4
[M]- 182.13122858 139.4
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