CID 160191

30984-28-2

Structural Information

Molecular Formula
C7H9F3O2
SMILES
CC(C)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3
InChIKey
LOTZGJDCTDDVCS-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-5-methylhexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

210
Patents

182.05547 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 133.0
[M+Na]+ 205.044688 140.4
[M-H]- 181.048194 129.6
[M+NH4]+ 200.089293 152.8
[M+K]+ 221.018628 140.2
[M+H-H2O]+ 165.052730 126.5
[M+HCOO]- 227.053671 149.8
[M+CH3COO]- 241.069321 182.8
[M+Na-2H]- 203.030136 135.0
[M]+ 182.05492142 130.0
[M]- 182.05601858 130.0
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