CID 3800422

22019-50-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.97603	147.1
[M+Na]+	279.95797	150.7
[M+NH4]+	275.00257	151.3
[M+K]+	295.93191	153.4
[M-H]-	255.96147	148.2
[M+Na-2H]-	277.94342	149.7
[M]+	256.96820	146.6
[M]-	256.96930	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe