CID 59004505

945226-93-7

Structural Information

Molecular Formula

C₁₂H₁₁F₃O

SMILES

C1CC1C(=O)CC2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C12H11F3O/c13-12(14,15)10-3-1-2-8(6-10)7-11(16)9-4-5-9/h1-3,6,9H,4-5,7H2

InChIKey

PEIRLSLNEUWXGV-UHFFFAOYSA-N

Compound name

1-cyclopropyl-2-[3-(trifluoromethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 228.0762 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]+	229.08348	140.0
[M+Na]+	251.06542	149.3
[M-H]-	227.06892	143.7
[M+NH4]+	246.11002	153.2
[M+K]+	267.03936	145.4
[M+H-H2O]+	211.07346	131.0
[M+HCOO]-	273.07440	158.9
[M+CH3COO]-	287.09005	192.8
[M+Na-2H]-	249.05087	144.5
[M]+	228.07565	138.6
[M]-	228.07675	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe