CID 10858180

224044-97-7

Structural Information

Molecular Formula

C₈H₃F₆NO₂

SMILES

C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-2-6(15(16)17)5(3-4)8(12,13)14/h1-3H

InChIKey

MZGFDOWJWPJWPA-UHFFFAOYSA-N

Compound name

1-nitro-2,4-bis(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 259.0068 Da
Monoisotopic Mass: 3.5
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]+	260.01408	154.4
[M+Na]+	281.99602	160.2
[M+NH4]+	277.04062	156.8
[M+K]+	297.96996	158.7
[M-H]-	257.99952	148.8
[M+Na-2H]-	279.98147	155.8
[M]+	259.00625	153.2
[M]-	259.00735	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe