CID 75213

2227-64-7

Structural Information

Molecular Formula

C₈H₆BrNO₃

SMILES

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

InChI

InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2

InChIKey

GZHPNIQBPGUSSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1283
Patents: 242.95311 Da
Monoisotopic Mass: 2.2
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]+	243.960386	143.3
[M+Na]+	265.942328	153.8
[M-H]-	241.945834	149.7
[M+NH4]+	260.986933	163.4
[M+K]+	281.916268	139.8
[M+H-H2O]+	225.950370	147.2
[M+HCOO]-	287.951311	166.0
[M+CH3COO]-	301.966961	183.1
[M+Na-2H]-	263.927776	151.5
[M]+	242.95256142	161.4
[M]-	242.95365858	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe