CID 611194

40422-73-9

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC(=O)C1=CC=C(C=C1)CCBr

InChI

InChI=1S/C10H11BrO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3

InChIKey

SCBYPRYCSIVASE-UHFFFAOYSA-N

Compound name

1-[4-(2-bromoethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 119
Patents: 225.99933 Da
Monoisotopic Mass: 2.8
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

No literature data available for this compound.

Patent stripe

patents stripe