CID 121616

30071-93-3

Structural Information

Molecular Formula

C₁₀H₆F₆O

SMILES

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

InChI

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

InChIKey

MCYCSIKSZLARBD-UHFFFAOYSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 965
Patents: 256.0323 Da
Monoisotopic Mass: 3.9
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]+	257.039576	146.0
[M+Na]+	279.021518	156.3
[M-H]-	255.025024	142.7
[M+NH4]+	274.066123	163.2
[M+K]+	294.995458	152.8
[M+H-H2O]+	239.029560	136.2
[M+HCOO]-	301.030501	160.1
[M+CH3COO]-	315.046151	195.1
[M+Na-2H]-	277.006966	149.0
[M]+	256.03175142	138.5
[M]-	256.03284858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe