CID 114572

13851-06-4

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)C(C)C(=O)C(C)CC=C(C)C
InChI
InChI=1S/C13H22O2/c1-6-12(14)11(5)13(15)10(4)8-7-9(2)3/h7,10-11H,6,8H2,1-5H3
InChIKey
IJGCQHHZHDMDOD-UHFFFAOYSA-N
Compound name
4,6,9-trimethyldec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

210.16199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 152.3
[M+Na]+ 233.151208 156.6
[M-H]- 209.154714 152.0
[M+NH4]+ 228.195813 171.0
[M+K]+ 249.125148 156.0
[M+H-H2O]+ 193.159250 147.3
[M+HCOO]- 255.160191 170.0
[M+CH3COO]- 269.175841 193.2
[M+Na-2H]- 231.136656 149.7
[M]+ 210.16144142 153.8
[M]- 210.16253858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe