CID 81717

4'-bromovalerophenone

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

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

InChI

InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3

InChIKey

STYJKBMRWQQJIS-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 156
Patents: 240.01498 Da
Monoisotopic Mass: 3.7
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]+	241.022256	145.9
[M+Na]+	263.004198	156.6
[M-H]-	239.007704	152.1
[M+NH4]+	258.048803	167.3
[M+K]+	278.978138	145.6
[M+H-H2O]+	223.012240	146.0
[M+HCOO]-	285.013181	166.7
[M+CH3COO]-	299.028831	190.5
[M+Na-2H]-	260.989646	152.1
[M]+	240.01443142	165.5
[M]-	240.01552858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe