CID 14974984

1-bromo-2-iodo-3-nitrobenzene

Structural Information

Molecular Formula
C6H3BrINO2
SMILES
C1=CC(=C(C(=C1)Br)I)[N+](=O)[O-]
InChI
InChI=1S/C6H3BrINO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKey
BJOZUBWLKNXFFK-UHFFFAOYSA-N
Compound name
1-bromo-2-iodo-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

326.8392 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.84648 150.4
[M+Na]+ 349.82842 155.5
[M-H]- 325.83192 150.5
[M+NH4]+ 344.87302 167.0
[M+K]+ 365.80236 147.4
[M+H-H2O]+ 309.83646 150.7
[M+HCOO]- 371.83740 169.0
[M+CH3COO]- 385.85305 187.9
[M+Na-2H]- 347.81387 147.6
[M]+ 326.83865 164.7
[M]- 326.83975 164.7
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