CID 10082178

657423-53-5

Structural Information

Molecular Formula

C₁₀H₆ClN₃O

SMILES

C1=CC(=CC(=C1)C2=NC(=NO2)CCl)C#N

InChI

InChI=1S/C10H6ClN3O/c11-5-9-13-10(15-14-9)8-3-1-2-7(4-8)6-12/h1-4H,5H2

InChIKey

RUTZHBJOSPBPDQ-UHFFFAOYSA-N

Compound name

3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 219.01994 Da
Monoisotopic Mass: 1.9
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]+	220.02722	144.9
[M+Na]+	242.00916	159.4
[M+NH4]+	237.05376	149.8
[M+K]+	257.98310	150.9
[M-H]-	218.01266	141.4
[M+Na-2H]-	239.99461	150.3
[M]+	219.01939	145.5
[M]-	219.02049	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe