CID 14042756

51012-62-5

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

CC(C)C1=CC=C(C=C1)C(=O)CBr

InChI

InChI=1S/C11H13BrO/c1-8(2)9-3-5-10(6-4-9)11(13)7-12/h3-6,8H,7H2,1-2H3

InChIKey

ZSCDQVYYLJSTFU-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-propan-2-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 240.01498 Da
Monoisotopic Mass: 3.8
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]+	241.02226	146.3
[M+Na]+	263.00420	156.7
[M-H]-	239.00770	152.5
[M+NH4]+	258.04880	167.6
[M+K]+	278.97814	146.1
[M+H-H2O]+	223.01224	146.4
[M+HCOO]-	285.01318	166.1
[M+CH3COO]-	299.02883	191.3
[M+Na-2H]-	260.98965	151.3
[M]+	240.01443	165.3
[M]-	240.01553	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe