CID 238700

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

Structural Information

Molecular Formula
C6H2BrI2NO2
SMILES
C1=C(C=C(C(=C1I)Br)I)[N+](=O)[O-]
InChI
InChI=1S/C6H2BrI2NO2/c7-6-4(8)1-3(10(11)12)2-5(6)9/h1-2H
InChIKey
TUNTVWMBCNWDQA-UHFFFAOYSA-N
Compound name
2-bromo-1,3-diiodo-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.73584 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.74312 158.2
[M+Na]+ 475.72506 156.0
[M-H]- 451.72856 153.2
[M+NH4]+ 470.76966 168.2
[M+K]+ 491.69900 155.0
[M+H-H2O]+ 435.73310 154.8
[M+HCOO]- 497.73404 170.0
[M+CH3COO]- 511.74969 205.2
[M+Na-2H]- 473.71051 148.5
[M]+ 452.73529 167.8
[M]- 452.73639 167.8
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