CID 46311763

1-(difluoromethyl)-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula

C₈H₅F₅

SMILES

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

InChI

InChI=1S/C8H5F5/c9-7(10)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H

InChIKey

AERRYTMKZDHTNF-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 196.03114 Da
Monoisotopic Mass: 3.6
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]+	197.03842	132.6
[M+Na]+	219.02036	141.8
[M-H]-	195.02386	130.1
[M+NH4]+	214.06496	151.9
[M+K]+	234.99430	138.9
[M+H-H2O]+	179.02840	123.3
[M+HCOO]-	241.02934	149.5
[M+CH3COO]-	255.04499	184.2
[M+Na-2H]-	217.00581	137.0
[M]+	196.03059	125.1
[M]-	196.03169	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe