CID 21647

3-bromo-4-nitrophenol

Structural Information

Molecular Formula
C6H4BrNO3
SMILES
C1=CC(=C(C=C1O)Br)[N+](=O)[O-]
InChI
InChI=1S/C6H4BrNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
InChIKey
SZYVPWPBRABKAB-UHFFFAOYSA-N
Compound name
3-bromo-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
Patents

216.93745 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.94473 134.7
[M+Na]+ 239.92667 146.4
[M-H]- 215.93017 140.4
[M+NH4]+ 234.97127 155.6
[M+K]+ 255.90061 132.0
[M+H-H2O]+ 199.93471 139.2
[M+HCOO]- 261.93565 157.4
[M+CH3COO]- 275.95130 176.1
[M+Na-2H]- 237.91212 144.0
[M]+ 216.93690 152.0
[M]- 216.93800 152.0
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