CID 2104062

3-(4-chlorophenyl)isoxazol-5-amine

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

C1=CC(=CC=C1C2=NOC(=C2)N)Cl

InChI

InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2

InChIKey

KRQFEURBUJROHA-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1,2-oxazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 194.02469 Da
Monoisotopic Mass: 2.3
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]+	195.03197	137.4
[M+Na]+	217.01391	152.0
[M+NH4]+	212.05851	146.6
[M+K]+	232.98785	147.0
[M-H]-	193.01741	142.8
[M+Na-2H]-	214.99936	145.9
[M]+	194.02414	141.3
[M]-	194.02524	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe