CID 78731

5029-61-8

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1=CC(=C(C=C1C(=O)CBr)[N+](=O)[O-])O
InChI
InChI=1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2
InChIKey
ADFUHIYILOQDHG-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-hydroxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

18
Patents

258.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 145.4
[M+Na]+ 281.937248 156.0
[M-H]- 257.940754 150.7
[M+NH4]+ 276.981853 164.3
[M+K]+ 297.911188 141.5
[M+H-H2O]+ 241.945290 149.2
[M+HCOO]- 303.946231 166.8
[M+CH3COO]- 317.961881 183.4
[M+Na-2H]- 279.922696 152.6
[M]+ 258.94748142 163.2
[M]- 258.94857858 163.2
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