CID 15752

2-bromo-4,6-dinitroaniline

Structural Information

Molecular Formula
C6H4BrN3O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]
InChI
InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey
KWMDHCLJYMVBNS-UHFFFAOYSA-N
Compound name
2-bromo-4,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

1235
Patents

260.9385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.945776 147.2
[M+Na]+ 283.927718 157.2
[M-H]- 259.931224 153.2
[M+NH4]+ 278.972323 164.8
[M+K]+ 299.901658 139.0
[M+H-H2O]+ 243.935760 153.6
[M+HCOO]- 305.936701 171.2
[M+CH3COO]- 319.952351 183.9
[M+Na-2H]- 281.913166 156.0
[M]+ 260.93795142 161.9
[M]- 260.93904858 161.9
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