CID 58227822

1080636-43-6

Structural Information

Molecular Formula

C₁₁H₉F₃O

SMILES

C1C(CC1=O)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C11H9F3O/c12-11(13,14)9-3-1-7(2-4-9)8-5-10(15)6-8/h1-4,8H,5-6H2

InChIKey

HPWSYVDXXWRSJM-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 214.06055 Da
Monoisotopic Mass: 2.3
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]+	215.06783	139.5
[M+Na]+	237.04977	147.5
[M-H]-	213.05327	142.7
[M+NH4]+	232.09437	152.1
[M+K]+	253.02371	147.1
[M+H-H2O]+	197.05781	126.6
[M+HCOO]-	259.05875	157.5
[M+CH3COO]-	273.07440	190.1
[M+Na-2H]-	235.03522	143.9
[M]+	214.06000	143.5
[M]-	214.06110	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe