CID 84248

2,4-octanedione, 1,1,1-trifluoro-7-methyl-

Structural Information

Molecular Formula
C9H13F3O2
SMILES
CC(C)CCC(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C9H13F3O2/c1-6(2)3-4-7(13)5-8(14)9(10,11)12/h6H,3-5H2,1-2H3
InChIKey
CODKKBRZQLFZKF-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-7-methyloctane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

210.08676 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09404 142.7
[M+Na]+ 233.07598 149.3
[M-H]- 209.07948 138.9
[M+NH4]+ 228.12058 161.4
[M+K]+ 249.04992 148.5
[M+H-H2O]+ 193.08402 135.8
[M+HCOO]- 255.08496 158.8
[M+CH3COO]- 269.10061 188.8
[M+Na-2H]- 231.06143 143.6
[M]+ 210.08621 140.4
[M]- 210.08731 140.4
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