CID 21314029

1-[4-(trifluoromethyl)phenyl]butan-2-one

Structural Information

Molecular Formula
C11H11F3O
SMILES
CCC(=O)CC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H11F3O/c1-2-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,2,7H2,1H3
InChIKey
CIHXVWXJECTSLZ-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

216.0762 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

patents stripe