CID 69691

700-37-8

Structural Information

Molecular Formula

C₆H₃ClFNO₂

SMILES

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

InChI

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

InChIKey

PTCPUGKKWNMITF-UHFFFAOYSA-N

Compound name

4-chloro-2-fluoro-1-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1336
Patents: 174.98363 Da
Monoisotopic Mass: 2.6
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]+	175.99091	127.5
[M+Na]+	197.97285	137.4
[M-H]-	173.97635	130.3
[M+NH4]+	193.01745	148.0
[M+K]+	213.94679	130.4
[M+H-H2O]+	157.98089	127.3
[M+HCOO]-	219.98183	148.6
[M+CH3COO]-	233.99748	172.4
[M+Na-2H]-	195.95830	135.4
[M]+	174.98308	127.0
[M]-	174.98418	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe