CID 64564882

4,4,4-trifluoro-1-(4-fluorophenyl)butan-1-one

Structural Information

Molecular Formula
C10H8F4O
SMILES
C1=CC(=CC=C1C(=O)CCC(F)(F)F)F
InChI
InChI=1S/C10H8F4O/c11-8-3-1-7(2-4-8)9(15)5-6-10(12,13)14/h1-4H,5-6H2
InChIKey
AKYFEZCJHCXLCJ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

220.05113 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05841 141.2
[M+Na]+ 243.04035 149.9
[M-H]- 219.04385 139.8
[M+NH4]+ 238.08495 159.6
[M+K]+ 259.01429 146.8
[M+H-H2O]+ 203.04839 132.4
[M+HCOO]- 265.04933 159.0
[M+CH3COO]- 279.06498 188.3
[M+Na-2H]- 241.02580 145.2
[M]+ 220.05058 136.6
[M]- 220.05168 136.6
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