CID 21016052

1-(4-fluorophenyl)-3-methylbutan-2-one

Structural Information

Molecular Formula
C11H13FO
SMILES
CC(C)C(=O)CC1=CC=C(C=C1)F
InChI
InChI=1S/C11H13FO/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey
JPHJGAJIOXBGCU-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

180.09505 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.102326 137.3
[M+Na]+ 203.084268 144.7
[M-H]- 179.087774 139.7
[M+NH4]+ 198.128873 157.5
[M+K]+ 219.058208 142.8
[M+H-H2O]+ 163.092310 130.9
[M+HCOO]- 225.093251 158.6
[M+CH3COO]- 239.108901 184.1
[M+Na-2H]- 201.069716 140.8
[M]+ 180.09450142 136.7
[M]- 180.09559858 136.7
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