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
4
Annotation Hits

5
References

1493
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 139.0
[M+Na]+ 271.91790 140.1
[M-H]- 247.92140 136.1
[M+NH4]+ 266.96250 154.8
[M+K]+ 287.89184 140.8
[M+H-H2O]+ 231.92594 134.3
[M+HCOO]- 293.92688 160.0
[M+CH3COO]- 307.94253 176.9
[M+Na-2H]- 269.90335 135.5
[M]+ 248.92813 134.7
[M]- 248.92923 134.7
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