CID 71337095

4-bromo-5-nitrobenzene-1,2-diamine

Structural Information

Molecular Formula
C6H6BrN3O2
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Br)N)N
InChI
InChI=1S/C6H6BrN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey
XGXKPRVKQPWQOY-UHFFFAOYSA-N
Compound name
4-bromo-5-nitrobenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.96434 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.971616 138.4
[M+Na]+ 253.953558 149.4
[M-H]- 229.957064 144.3
[M+NH4]+ 248.998163 158.2
[M+K]+ 269.927498 134.0
[M+H-H2O]+ 213.961600 141.1
[M+HCOO]- 275.962541 162.7
[M+CH3COO]- 289.978191 185.4
[M+Na-2H]- 251.939006 145.9
[M]+ 230.96379142 152.7
[M]- 230.96488858 152.7
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