CID 12232302

20772-07-0

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
C1=CC(=CC=C1CC(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO3/c10-6-9(12)5-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKey
NAQLGGFZERMMIJ-UHFFFAOYSA-N
Compound name
1-bromo-3-(4-nitrophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

256.96875 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.976026 148.2
[M+Na]+ 279.957968 158.3
[M-H]- 255.961474 154.4
[M+NH4]+ 275.002573 167.8
[M+K]+ 295.931908 144.0
[M+H-H2O]+ 239.966010 151.9
[M+HCOO]- 301.966951 170.6
[M+CH3COO]- 315.982601 185.9
[M+Na-2H]- 277.943416 155.8
[M]+ 256.96820142 166.6
[M]- 256.96929858 166.6
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