CID 89101

21906-39-8

Structural Information

Molecular Formula

C₁₀H₉F₃O

SMILES

CC(=O)CC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3

InChIKey

JPHQCDCEBDRIOL-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 443
Patents: 202.06055 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]+	203.06783	138.1
[M+Na]+	225.04977	146.8
[M-H]-	201.05327	138.2
[M+NH4]+	220.09437	157.4
[M+K]+	241.02371	144.2
[M+H-H2O]+	185.05781	130.4
[M+HCOO]-	247.05875	157.1
[M+CH3COO]-	261.07440	185.4
[M+Na-2H]-	223.03522	142.8
[M]+	202.06000	134.8
[M]-	202.06110	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe