CID 94612

64436-59-5

Structural Information

Molecular Formula

C₁₁H₁₃FO

SMILES

CC(C)(C)C(=O)C1=CC=C(C=C1)F

InChI

InChI=1S/C11H13FO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3

InChIKey

NDBBINMFHIVBMW-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 64
Patents: 180.09505 Da
Monoisotopic Mass: 3.1
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	140.4
[M+Na]+	203.08427	152.4
[M+NH4]+	198.12887	148.4
[M+K]+	219.05821	146.4
[M-H]-	179.08777	140.7
[M+Na-2H]-	201.06972	146.6
[M]+	180.09450	142.2
[M]-	180.09560	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe