CID 83225

3-octylpentane-2,4-dione

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCCCCCCC(C(=O)C)C(=O)C
InChI
InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h13H,4-10H2,1-3H3
InChIKey
KOMWCCYRQJBJDF-UHFFFAOYSA-N
Compound name
3-octylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

212.17763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 154.8
[M+Na]+ 235.16685 159.2
[M-H]- 211.17035 154.2
[M+NH4]+ 230.21145 173.6
[M+K]+ 251.14079 158.2
[M+H-H2O]+ 195.17489 149.4
[M+HCOO]- 257.17583 174.3
[M+CH3COO]- 271.19148 193.0
[M+Na-2H]- 233.15230 154.5
[M]+ 212.17708 158.4
[M]- 212.17818 158.4
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