CID 61213

2-chloro-5-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

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

InChI

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

InChIKey

HQROXDLWVGFPDE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 725
Patents: 224.98044 Da
Monoisotopic Mass: 4.0
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]+	225.987716	135.9
[M+Na]+	247.969658	146.0
[M-H]-	223.973164	136.2
[M+NH4]+	243.014263	154.5
[M+K]+	263.943598	138.3
[M+H-H2O]+	207.977700	134.1
[M+HCOO]-	269.978641	153.1
[M+CH3COO]-	283.994291	180.6
[M+Na-2H]-	245.955106	143.4
[M]+	224.97989142	132.9
[M]-	224.98098858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe