CID 12574

1-iodo-3-nitrobenzene

Structural Information

Molecular Formula
C6H4INO2
SMILES
C1=CC(=CC(=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N
Compound name
1-iodo-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1398
Patents

248.92868 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.93596 136.0
[M+Na]+ 271.91790 142.4
[M+NH4]+ 266.96250 140.8
[M+K]+ 287.89184 141.6
[M-H]- 247.92140 133.5
[M+Na-2H]- 269.90335 130.9
[M]+ 248.92813 135.1
[M]- 248.92923 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe