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

92
Patents

256.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97603 147.2
[M+Na]+ 279.95797 158.2
[M-H]- 255.96147 153.8
[M+NH4]+ 275.00257 167.1
[M+K]+ 295.93191 143.9
[M+H-H2O]+ 239.96601 151.1
[M+HCOO]- 301.96695 169.6
[M+CH3COO]- 315.98260 187.0
[M+Na-2H]- 277.94342 154.3
[M]+ 256.96820 165.9
[M]- 256.96930 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