CID 18435612

848663-83-2

Structural Information

Molecular Formula

C₁₃H₁₇BrO

SMILES

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

InChI

InChI=1S/C13H17BrO/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3

InChIKey

SLTFKUDVTFWTKW-UHFFFAOYSA-N

Compound name

2-bromo-1-phenylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 268.0463 Da
Monoisotopic Mass: 4.8
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]+	269.05358	156.8
[M+Na]+	291.03552	165.5
[M-H]-	267.03902	162.2
[M+NH4]+	286.08012	176.7
[M+K]+	307.00946	154.4
[M+H-H2O]+	251.04356	156.4
[M+HCOO]-	313.04450	176.0
[M+CH3COO]-	327.06015	195.9
[M+Na-2H]-	289.02097	161.2
[M]+	268.04575	176.1
[M]-	268.04685	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe