CID 173415

3,5-bis(trifluoromethyl)toluene

Structural Information

Molecular Formula

C₉H₆F₆

SMILES

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

InChI

InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3

InChIKey

WGUXTQDCAZNJIF-UHFFFAOYSA-N

Compound name

1-methyl-3,5-bis(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2872
Patents: 228.03737 Da
Monoisotopic Mass: 4.1
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]+	229.04465	164.4
[M+Na]+	251.02659	170.2
[M+NH4]+	246.07119	167.2
[M+K]+	267.00053	165.5
[M-H]-	227.03009	158.3
[M+Na-2H]-	249.01204	165.5
[M]+	228.03682	163.2
[M]-	228.03792	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe