CID 44118303

1120214-99-4

Structural Information

Molecular Formula

C₉H₁₄BrNO

SMILES

C1CCC(CC1)C2CC(=NO2)Br

InChI

InChI=1S/C9H14BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h7-8H,1-6H2

InChIKey

ZLKOMDURKIDQEB-UHFFFAOYSA-N

Compound name

3-bromo-5-cyclohexyl-4,5-dihydro-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.02588 Da
Monoisotopic Mass: 3.4
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]+	232.03316	147.4
[M+Na]+	254.01510	156.3
[M-H]-	230.01860	155.0
[M+NH4]+	249.05970	167.9
[M+K]+	269.98904	147.5
[M+H-H2O]+	214.02314	147.0
[M+HCOO]-	276.02408	164.3
[M+CH3COO]-	290.03973	161.4
[M+Na-2H]-	252.00055	152.4
[M]+	231.02533	161.6
[M]-	231.02643	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe