CID 2737614

237761-78-3

Structural Information

Molecular Formula

C₁₀H₈F₄O

SMILES

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

InChI

InChI=1S/C10H8F4O/c1-2-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3

InChIKey

FUSVMXQCFHNSHP-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 220.05113 Da
Monoisotopic Mass: 3.1
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]+	221.05841	140.4
[M+Na]+	243.04035	150.0
[M-H]-	219.04385	139.4
[M+NH4]+	238.08495	159.1
[M+K]+	259.01429	147.0
[M+H-H2O]+	203.04839	131.9
[M+HCOO]-	265.04933	158.2
[M+CH3COO]-	279.06498	189.4
[M+Na-2H]-	241.02580	143.8
[M]+	220.05058	136.1
[M]-	220.05168	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe