CID 312714

1-chloro-2-iodo-4-nitrobenzene

Structural Information

Molecular Formula

C₆H₃ClINO₂

SMILES

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

InChI

InChI=1S/C6H3ClINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

InChIKey

LOQLBMYYBHCMJJ-UHFFFAOYSA-N

Compound name

1-chloro-2-iodo-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 282.8897 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]+	283.89698	143.0
[M+Na]+	305.87892	145.4
[M-H]-	281.88242	140.1
[M+NH4]+	300.92352	158.5
[M+K]+	321.85286	144.5
[M+H-H2O]+	265.88696	139.4
[M+HCOO]-	327.88790	159.7
[M+CH3COO]-	341.90355	181.6
[M+Na-2H]-	303.86437	138.5
[M]+	282.88915	141.0
[M]-	282.89025	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe