CID 58222

Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-2',4',6'-trimethyl-

Structural Information

Molecular Formula
C14H14F6O2
SMILES
CC1=CC(=C(C(=C1)C)C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C
InChI
InChI=1S/C14H14F6O2/c1-7-4-8(2)11(9(3)5-7)10(21)6-12(22,13(15,16)17)14(18,19)20/h4-5,22H,6H2,1-3H3
InChIKey
ULTVHVUCXFRTKF-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0898 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09708 166.8
[M+Na]+ 351.07902 176.0
[M-H]- 327.08252 162.1
[M+NH4]+ 346.12362 180.6
[M+K]+ 367.05296 172.1
[M+H-H2O]+ 311.08706 157.2
[M+HCOO]- 373.08800 176.6
[M+CH3COO]- 387.10365 208.1
[M+Na-2H]- 349.06447 167.8
[M]+ 328.08925 159.9
[M]- 328.09035 159.9
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.