CID 87737

18640-58-9

Structural Information

Molecular Formula

C₈H₆BrNO₃

SMILES

CC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3

InChIKey

YFVOFFKNHQTQQE-UHFFFAOYSA-N

Compound name

1-(4-bromo-3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 208
Patents: 242.95311 Da
Monoisotopic Mass: 2.1
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]+	243.96039	142.5
[M+Na]+	265.94233	146.4
[M+NH4]+	260.98693	146.9
[M+K]+	281.91627	149.3
[M-H]-	241.94583	143.7
[M+Na-2H]-	263.92778	145.5
[M]+	242.95256	142.1
[M]-	242.95366	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe