CID 2778330

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

Structural Information

Molecular Formula
C8H5BrClNO3
SMILES
C1=CC(=C(C=C1C(=O)CBr)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H5BrClNO3/c9-4-8(12)5-1-2-6(10)7(3-5)11(13)14/h1-3H,4H2
InChIKey
FXNQTMRPLLNPQY-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-chloro-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

276.91412 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.92140 148.2
[M+Na]+ 299.90334 160.3
[M-H]- 275.90684 154.6
[M+NH4]+ 294.94794 168.1
[M+K]+ 315.87728 144.4
[M+H-H2O]+ 259.91138 153.3
[M+HCOO]- 321.91232 166.6
[M+CH3COO]- 335.92797 187.7
[M+Na-2H]- 297.88879 155.4
[M]+ 276.91357 168.5
[M]- 276.91467 168.5
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