CID 117066457

2-bromo-1-(2-nitrophenyl)-1-propanone

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
CC(C(=O)C1=CC=CC=C1[N+](=O)[O-])Br
InChI
InChI=1S/C9H8BrNO3/c1-6(10)9(12)7-4-2-3-5-8(7)11(13)14/h2-6H,1H3
InChIKey
UNNQPMLKNZXZQT-UHFFFAOYSA-N
Compound name
2-bromo-1-(2-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

256.96875 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.976026 147.9
[M+Na]+ 279.957968 157.8
[M-H]- 255.961474 154.2
[M+NH4]+ 275.002573 167.5
[M+K]+ 295.931908 143.9
[M+H-H2O]+ 239.966010 151.7
[M+HCOO]- 301.966951 169.4
[M+CH3COO]- 315.982601 186.6
[M+Na-2H]- 277.943416 154.4
[M]+ 256.96820142 165.7
[M]- 256.96929858 165.7
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