CID 12134256

1,3-diiodo-5-nitrobenzene

Structural Information

Molecular Formula
C6H3I2NO2
SMILES
C1=C(C=C(C=C1I)I)[N+](=O)[O-]
InChI
InChI=1S/C6H3I2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
InChIKey
JIVYEUNBDFYQRD-UHFFFAOYSA-N
Compound name
1,3-diiodo-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

374.82532 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.83260 149.3
[M+Na]+ 397.81454 143.4
[M-H]- 373.81804 141.5
[M+NH4]+ 392.85914 158.4
[M+K]+ 413.78848 150.2
[M+H-H2O]+ 357.82258 141.6
[M+HCOO]- 419.82352 163.0
[M+CH3COO]- 433.83917 196.5
[M+Na-2H]- 395.79999 138.6
[M]+ 374.82477 143.4
[M]- 374.82587 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe