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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.10233	140.1
[M+Na]+	203.08427	152.0
[M+NH4]+	198.12887	148.1
[M+K]+	219.05821	145.6
[M-H]-	179.08777	140.8
[M+Na-2H]-	201.06972	146.0
[M]+	180.09450	141.9
[M]-	180.09560	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe