CID 4091325

2,6-diiodo-4-nitroanisole

Structural Information

Molecular Formula

C₇H₅I₂NO₃

SMILES

COC1=C(C=C(C=C1I)[N+](=O)[O-])I

InChI

InChI=1S/C7H5I2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3

InChIKey

LHCXPILOHPAXIN-UHFFFAOYSA-N

Compound name

1,3-diiodo-2-methoxy-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 404.83588 Da
Monoisotopic Mass: 3.0
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]+	405.84316	156.9
[M+Na]+	427.82510	151.2
[M-H]-	403.82860	149.3
[M+NH4]+	422.86970	165.2
[M+K]+	443.79904	158.3
[M+H-H2O]+	387.83314	149.0
[M+HCOO]-	449.83408	170.4
[M+CH3COO]-	463.84973	201.4
[M+Na-2H]-	425.81055	145.2
[M]+	404.83533	152.6
[M]-	404.83643	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe