CID 293574

Nsc160233

Structural Information

Molecular Formula
C17H12F6O2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C17H12F6O2/c18-16(19,20)15(25,17(21,22)23)10-14(24)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,25H,10H2
InChIKey
LGBSCTBSWRQSTB-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-1-(4-phenylphenyl)-3-(trifluoromethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.07416 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08144 176.6
[M+Na]+ 385.06338 184.1
[M-H]- 361.06688 174.2
[M+NH4]+ 380.10798 187.9
[M+K]+ 401.03732 178.5
[M+H-H2O]+ 345.07142 164.8
[M+HCOO]- 407.07236 186.7
[M+CH3COO]- 421.08801 210.3
[M+Na-2H]- 383.04883 179.6
[M]+ 362.07361 167.8
[M]- 362.07471 167.8
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.