CID 180441

4-octylcyclopentane-1,3-dione

Structural Information

Molecular Formula
C13H22O2
SMILES
CCCCCCCCC1CC(=O)CC1=O
InChI
InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3
InChIKey
SKPOJVSKGJMOJV-UHFFFAOYSA-N
Compound name
4-octylcyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

210.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 151.2
[M+Na]+ 233.15121 157.2
[M-H]- 209.15471 153.9
[M+NH4]+ 228.19581 172.1
[M+K]+ 249.12515 154.6
[M+H-H2O]+ 193.15925 145.7
[M+HCOO]- 255.16019 173.0
[M+CH3COO]- 269.17584 188.8
[M+Na-2H]- 231.13666 151.7
[M]+ 210.16144 152.6
[M]- 210.16254 152.6
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