CID 59062

101858-31-5

Structural Information

Molecular Formula
C9H10F6O3
SMILES
CC(=O)CCC(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H10F6O3/c1-5(16)2-3-6(17)4-7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3
InChIKey
YAQPNPYBHOXZOJ-UHFFFAOYSA-N
Compound name
8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0534 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06068 152.3
[M+Na]+ 303.04262 159.6
[M-H]- 279.04612 143.6
[M+NH4]+ 298.08722 167.2
[M+K]+ 319.01656 157.7
[M+H-H2O]+ 263.05066 143.7
[M+HCOO]- 325.05160 161.8
[M+CH3COO]- 339.06725 196.1
[M+Na-2H]- 301.02807 154.3
[M]+ 280.05285 144.7
[M]- 280.05395 144.7
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

No patent data available for this compound.