CID 164594

402-11-9

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

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

InChI

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

InChIKey

CZWWSPDHNLAYRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 224.98044 Da
Monoisotopic Mass: 2.8
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