CID 20526862

3-ethylundecan-2,4-dione

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCCCC(=O)C(C)C(=O)C
InChI
InChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3
InChIKey
BKGWAHFRRDOJBN-UHFFFAOYSA-N
Compound name
3-methylundecane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.1
[M+Na]+ 221.15121 154.9
[M-H]- 197.15471 149.7
[M+NH4]+ 216.19581 169.5
[M+K]+ 237.12515 154.2
[M+H-H2O]+ 181.15925 144.9
[M+HCOO]- 243.16019 169.9
[M+CH3COO]- 257.17584 190.0
[M+Na-2H]- 219.13666 150.4
[M]+ 198.16144 153.3
[M]- 198.16254 153.3
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