CID 2757029

16740-73-1

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=CC(=C1)Br)OC

InChI

InChI=1S/C9H9BrO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3

InChIKey

GLKBPFOSTPLEKE-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 227.97859 Da
Monoisotopic Mass: 2.5
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]+	228.98587	138.3
[M+Na]+	250.96781	150.6
[M-H]-	226.97131	145.2
[M+NH4]+	246.01241	160.4
[M+K]+	266.94175	140.6
[M+H-H2O]+	210.97585	138.8
[M+HCOO]-	272.97679	160.0
[M+CH3COO]-	286.99244	187.8
[M+Na-2H]-	248.95326	145.0
[M]+	227.97804	159.0
[M]-	227.97914	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe