CID 6484244

1179370-94-5

Structural Information

Molecular Formula

C₉H₈ClN₃O

SMILES

C1=CC(=CC=C1C2=NC(=NO2)CN)Cl

InChI

InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2

InChIKey

YETJCIADOUDAFL-UHFFFAOYSA-N

Compound name

[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 209.03558 Da
Monoisotopic Mass: 1.3
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]+	210.04286	142.5
[M+Na]+	232.02480	153.0
[M-H]-	208.02830	147.2
[M+NH4]+	227.06940	159.6
[M+K]+	247.99874	149.4
[M+H-H2O]+	192.03284	134.9
[M+HCOO]-	254.03378	161.6
[M+CH3COO]-	268.04943	156.0
[M+Na-2H]-	230.01025	148.6
[M]+	209.03503	144.6
[M]-	209.03613	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe