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]+ 181.10233 137.3
[M+Na]+ 203.08427 144.7
[M-H]- 179.08777 139.7
[M+NH4]+ 198.12887 157.5
[M+K]+ 219.05821 142.8
[M+H-H2O]+ 163.09231 130.9
[M+HCOO]- 225.09325 158.6
[M+CH3COO]- 239.10890 184.1
[M+Na-2H]- 201.06972 140.8
[M]+ 180.09450 136.7
[M]- 180.09560 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