CID 88883

2-chloro-3-fluoronitrobenzene

Structural Information

Molecular Formula

C₆H₃ClFNO₂

SMILES

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

InChI

InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H

InChIKey

NJZSQTMICFLABM-UHFFFAOYSA-N

Compound name

2-chloro-1-fluoro-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 157
Patents: 174.98363 Da
Monoisotopic Mass: 2.5
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]+	175.990906	127.5
[M+Na]+	197.972848	137.4
[M-H]-	173.976354	130.3
[M+NH4]+	193.017453	148.0
[M+K]+	213.946788	130.4
[M+H-H2O]+	157.980890	127.3
[M+HCOO]-	219.981831	148.6
[M+CH3COO]-	233.997481	172.4
[M+Na-2H]-	195.958296	135.4
[M]+	174.98308142	127.0
[M]-	174.98417858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe