CID 78680

4'-bromobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

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

InChI

InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

InChIKey

HOIDKJFWEVIJAT-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 243
Patents: 225.99933 Da
Monoisotopic Mass: 3.3
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]+	227.006606	141.2
[M+Na]+	248.988548	152.3
[M-H]-	224.992054	147.5
[M+NH4]+	244.033153	163.1
[M+K]+	264.962488	141.5
[M+H-H2O]+	208.996590	141.6
[M+HCOO]-	270.997531	162.4
[M+CH3COO]-	285.013181	187.7
[M+Na-2H]-	246.973996	148.0
[M]+	225.99878142	160.5
[M]-	225.99987858	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe