CID 138396398

2,3,3,3-tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one

Structural Information

Molecular Formula
C13F18O
SMILES
C1(=C(C(=C(C(=C1F)F)C(C(F)(F)F)(C(F)(F)F)F)F)F)C(=O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C13F18O/c14-3-1(7(32)9(19,12(26,27)28)13(29,30)31)4(15)6(17)2(5(3)16)8(18,10(20,21)22)11(23,24)25
InChIKey
ZNTJHWJPYWYUEW-UHFFFAOYSA-N
Compound name
2,3,3,3-tetrafluoro-1-[2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

513.9662 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.97348 201.2
[M+Na]+ 536.95542 214.3
[M-H]- 512.95892 187.3
[M+NH4]+ 532.00002 207.6
[M+K]+ 552.92936 208.3
[M+H-H2O]+ 496.96346 184.0
[M+HCOO]- 558.96440 196.1
[M+CH3COO]- 572.98005 241.0
[M+Na-2H]- 534.94087 197.7
[M]+ 513.96565 175.9
[M]- 513.96675 175.9
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.