CID 5226853

57132-19-1

Structural Information

Molecular Formula

C₁₁H₁₁F₃O

SMILES

CC(=O)CCC1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H11F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,2-3H2,1H3

InChIKey

YWQOPLJHSOZSAT-UHFFFAOYSA-N

Compound name

4-[4-(trifluoromethyl)phenyl]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 216.0762 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]+	217.08348	143.0
[M+Na]+	239.06542	151.2
[M-H]-	215.06892	142.8
[M+NH4]+	234.11002	161.7
[M+K]+	255.03936	148.3
[M+H-H2O]+	199.07346	135.0
[M+HCOO]-	261.07440	161.6
[M+CH3COO]-	275.09005	188.4
[M+Na-2H]-	237.05087	147.1
[M]+	216.07565	140.0
[M]-	216.07675	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe