CID 89470199

2-(2-aminoethoxy)-5-bromobenzonitrile hydrochloride

Structural Information

Molecular Formula

C₉H₉BrN₂O

SMILES

C1=CC(=C(C=C1Br)C#N)OCCN

InChI

InChI=1S/C9H9BrN2O/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5H,3-4,11H2

InChIKey

VQMKWMNRQHPBOZ-UHFFFAOYSA-N

Compound name

2-(2-aminoethoxy)-5-bromobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 239.98982 Da
Monoisotopic Mass: 1.4
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]+	240.99710	141.0
[M+Na]+	262.97904	154.1
[M-H]-	238.98254	145.1
[M+NH4]+	258.02364	159.7
[M+K]+	278.95298	142.4
[M+H-H2O]+	222.98708	133.6
[M+HCOO]-	284.98802	162.0
[M+CH3COO]-	299.00367	201.9
[M+Na-2H]-	260.96449	147.4
[M]+	239.98927	152.9
[M]-	239.99037	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe