CID 519439

175136-66-0

Structural Information

Molecular Formula
C17H6F12O
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H6F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6H
InChIKey
GATWMPGNBWPCIY-UHFFFAOYSA-N
Compound name
bis[3,5-bis(trifluoromethyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

454.0227 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02998 193.1
[M+Na]+ 477.01192 204.6
[M-H]- 453.01542 186.2
[M+NH4]+ 472.05652 201.9
[M+K]+ 492.98586 197.7
[M+H-H2O]+ 437.01996 177.0
[M+HCOO]- 499.02090 196.4
[M+CH3COO]- 513.03655 230.2
[M+Na-2H]- 474.99737 191.6
[M]+ 454.02215 177.0
[M]- 454.02325 177.0
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