CID 2736093

237069-82-8

Structural Information

Molecular Formula

C₁₀H₆F₆O

SMILES

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

InChI

InChI=1S/C10H6F6O/c1-5(17)7-3-2-6(9(11,12)13)4-8(7)10(14,15)16/h2-4H,1H3

InChIKey

MHLYNSLYUWMONA-UHFFFAOYSA-N

Compound name

1-[2,4-bis(trifluoromethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 256.0323 Da
Monoisotopic Mass: 3.4
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]+	257.03958	146.0
[M+Na]+	279.02152	156.3
[M-H]-	255.02502	142.7
[M+NH4]+	274.06612	163.2
[M+K]+	294.99546	152.8
[M+H-H2O]+	239.02956	136.2
[M+HCOO]-	301.03050	160.1
[M+CH3COO]-	315.04615	195.1
[M+Na-2H]-	277.00697	149.0
[M]+	256.03175	138.5
[M]-	256.03285	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe