CID 689071

5'-bromo-2'-hydroxy-3'-nitroacetophenone

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
CC(=O)C1=C(C(=CC(=C1)Br)[N+](=O)[O-])O
InChI
InChI=1S/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
InChIKey
CLNIBJASCGZXHH-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

258.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 144.5
[M+Na]+ 281.93725 156.0
[M-H]- 257.94075 150.1
[M+NH4]+ 276.98185 163.7
[M+K]+ 297.91119 141.5
[M+H-H2O]+ 241.94529 148.5
[M+HCOO]- 303.94623 165.9
[M+CH3COO]- 317.96188 184.5
[M+Na-2H]- 279.92270 151.2
[M]+ 258.94748 162.7
[M]- 258.94858 162.7
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