CID 12695

Hexafluoroacetone

Structural Information

Molecular Formula
C3F6O
SMILES
C(=O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
InChIKey
VBZWSGALLODQNC-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

94
References

22204
Patents

165.98534 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.992616 121.0
[M+Na]+ 188.974558 130.8
[M-H]- 164.978064 114.4
[M+NH4]+ 184.019163 141.4
[M+K]+ 204.948498 130.0
[M+H-H2O]+ 148.982600 112.8
[M+HCOO]- 210.983541 135.7
[M+CH3COO]- 224.999191 176.7
[M+Na-2H]- 186.960006 126.4
[M]+ 165.98479142 112.2
[M]- 165.98588858 112.2
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