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

4
Patents

230.96434 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97162 138.4
[M+Na]+ 253.95356 149.4
[M-H]- 229.95706 144.3
[M+NH4]+ 248.99816 158.2
[M+K]+ 269.92750 134.0
[M+H-H2O]+ 213.96160 141.1
[M+HCOO]- 275.96254 162.7
[M+CH3COO]- 289.97819 185.4
[M+Na-2H]- 251.93901 145.9
[M]+ 230.96379 152.7
[M]- 230.96489 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