CID 24724071

62681-85-0

Structural Information

Molecular Formula

C₁₁H₁₃FO

SMILES

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

InChI

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

InChIKey

UQSOTBCAPUHYBF-UHFFFAOYSA-N

Compound name

1-(3-fluorophenyl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 180.09505 Da
Monoisotopic Mass: 3.2
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	136.7
[M+Na]+	203.08427	144.9
[M-H]-	179.08777	139.4
[M+NH4]+	198.12887	157.1
[M+K]+	219.05821	143.0
[M+H-H2O]+	163.09231	130.9
[M+HCOO]-	225.09325	157.5
[M+CH3COO]-	239.10890	182.9
[M+Na-2H]-	201.06972	142.2
[M]+	180.09450	136.2
[M]-	180.09560	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe