CID 67052

5-chloro-2-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

C1=CC(=C(C=C1Cl)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H

InChIKey

CFPIGEXZPWTNOR-UHFFFAOYSA-N

Compound name

4-chloro-1-nitro-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 173
Patents: 224.98044 Da
Monoisotopic Mass: 3.8
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]+	225.98772	133.9
[M+Na]+	247.96966	145.2
[M+NH4]+	243.01426	140.3
[M+K]+	263.94360	142.6
[M-H]-	223.97316	132.4
[M+Na-2H]-	245.95511	139.3
[M]+	224.97989	135.1
[M]-	224.98099	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe