CID 75213

2227-64-7

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CBr
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
InChIKey
GZHPNIQBPGUSSX-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1245
Patents

242.95311 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.96039 143.3
[M+Na]+ 265.94233 153.8
[M-H]- 241.94583 149.7
[M+NH4]+ 260.98693 163.4
[M+K]+ 281.91627 139.8
[M+H-H2O]+ 225.95037 147.2
[M+HCOO]- 287.95131 166.0
[M+CH3COO]- 301.96696 183.1
[M+Na-2H]- 263.92778 151.5
[M]+ 242.95256 161.4
[M]- 242.95366 161.4
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