CID 13803666

4-bromo-1-iodo-2-nitrobenzene

Structural Information

Molecular Formula

C₆H₃BrINO₂

SMILES

C1=CC(=C(C=C1Br)[N+](=O)[O-])I

InChI

InChI=1S/C6H3BrINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H

InChIKey

XLUAZLDTZYHVSO-UHFFFAOYSA-N

Compound name

4-bromo-1-iodo-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 290
Patents: 326.8392 Da
Monoisotopic Mass: 3.1
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]+	327.84648	150.4
[M+Na]+	349.82842	155.5
[M-H]-	325.83192	150.5
[M+NH4]+	344.87302	167.0
[M+K]+	365.80236	147.4
[M+H-H2O]+	309.83646	150.7
[M+HCOO]-	371.83740	169.0
[M+CH3COO]-	385.85305	187.9
[M+Na-2H]-	347.81387	147.6
[M]+	326.83865	164.7
[M]-	326.83975	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe