CID 66840

2-bromo-4'-nitroacetophenone

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
C1=CC(=CC=C1C(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
InChIKey
MBUPVGIGAMCMBT-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

2020
Patents

242.95311 Da
Monoisotopic Mass

2.3
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