CID 14503613

1-(4-bromo-2-nitrophenyl)ethanone

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
CC(=O)C1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
InChIKey
NZUHVXSDFZFAFX-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

242.95311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.96039 142.3
[M+Na]+ 265.94233 153.7
[M-H]- 241.94583 149.1
[M+NH4]+ 260.98693 162.7
[M+K]+ 281.91627 139.7
[M+H-H2O]+ 225.95037 146.4
[M+HCOO]- 287.95131 165.1
[M+CH3COO]- 301.96696 184.1
[M+Na-2H]- 263.92778 150.0
[M]+ 242.95256 160.7
[M]- 242.95366 160.7
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