CID 5226853

4-[4-(trifluoromethyl)phenyl]butan-2-one

Structural Information

Molecular Formula
C11H11F3O
SMILES
CC(=O)CCC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H11F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,2-3H2,1H3
InChIKey
YWQOPLJHSOZSAT-UHFFFAOYSA-N
Compound name
4-[4-(trifluoromethyl)phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

216.0762 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.083476 143.0
[M+Na]+ 239.065418 151.2
[M-H]- 215.068924 142.8
[M+NH4]+ 234.110023 161.7
[M+K]+ 255.039358 148.3
[M+H-H2O]+ 199.073460 135.0
[M+HCOO]- 261.074401 161.6
[M+CH3COO]- 275.090051 188.4
[M+Na-2H]- 237.050866 147.1
[M]+ 216.07565142 140.0
[M]- 216.07674858 140.0
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