CID 87737

1-(4-bromo-3-nitrophenyl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

242.95311 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe