CID 3800422

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

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
CC1=C(C=C(C=C1)C(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO3/c1-6-2-3-7(9(12)5-10)4-8(6)11(13)14/h2-4H,5H2,1H3
InChIKey
DBMCVOBHUPAOMT-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-methyl-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

256.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.976026 147.2
[M+Na]+ 279.957968 158.2
[M-H]- 255.961474 153.8
[M+NH4]+ 275.002573 167.1
[M+K]+ 295.931908 143.9
[M+H-H2O]+ 239.966010 151.1
[M+HCOO]- 301.966951 169.6
[M+CH3COO]- 315.982601 187.0
[M+Na-2H]- 277.943416 154.3
[M]+ 256.96820142 165.9
[M]- 256.96929858 165.9
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