CID 14597898

40466-95-3

Structural Information

Molecular Formula
C6H3BrN2O5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])Br
InChI
InChI=1S/C6H3BrN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H
InChIKey
CPSWRWYMQBAIDX-UHFFFAOYSA-N
Compound name
4-bromo-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

261.92252 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.92980 146.8
[M+Na]+ 284.91174 157.2
[M-H]- 260.91524 152.3
[M+NH4]+ 279.95634 164.4
[M+K]+ 300.88568 139.3
[M+H-H2O]+ 244.91978 154.1
[M+HCOO]- 306.92072 169.5
[M+CH3COO]- 320.93637 179.7
[M+Na-2H]- 282.89719 156.0
[M]+ 261.92197 162.9
[M]- 261.92307 162.9
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