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]+ 217.08348 143.0
[M+Na]+ 239.06542 151.2
[M-H]- 215.06892 142.8
[M+NH4]+ 234.11002 161.7
[M+K]+ 255.03936 148.3
[M+H-H2O]+ 199.07346 135.0
[M+HCOO]- 261.07440 161.6
[M+CH3COO]- 275.09005 188.4
[M+Na-2H]- 237.05087 147.1
[M]+ 216.07565 140.0
[M]- 216.07675 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