CID 112948

1,3-dichloro-2-iodo-5-nitrobenzene

Structural Information

Molecular Formula

C₆H₂Cl₂INO₂

SMILES

C1=C(C=C(C(=C1Cl)I)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H2Cl2INO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

InChIKey

FCDBEIIBODDDEJ-UHFFFAOYSA-N

Compound name

1,3-dichloro-2-iodo-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 114
Patents: 316.85074 Da
Monoisotopic Mass: 3.7
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]+	317.85802	146.9
[M+Na]+	339.83996	150.2
[M-H]-	315.84346	143.5
[M+NH4]+	334.88456	161.7
[M+K]+	355.81390	148.1
[M+H-H2O]+	299.84800	144.4
[M+HCOO]-	361.84894	158.8
[M+CH3COO]-	375.86459	187.2
[M+Na-2H]-	337.82541	141.4
[M]+	316.85019	146.3
[M]-	316.85129	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe