CID 18332320

189130-87-8

Structural Information

Molecular Formula

C₆H₉ClN₂O

SMILES

CC(C)C1=NC(=NO1)CCl

InChI

InChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)9-10-6/h4H,3H2,1-2H3

InChIKey

CHNMYSFXOVDDFY-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-propan-2-yl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 160.04034 Da
Monoisotopic Mass: 1.7
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]+	161.04762	130.4
[M+Na]+	183.02956	140.4
[M-H]-	159.03306	132.1
[M+NH4]+	178.07416	150.1
[M+K]+	199.00350	139.2
[M+H-H2O]+	143.03760	124.3
[M+HCOO]-	205.03854	147.5
[M+CH3COO]-	219.05419	175.6
[M+Na-2H]-	181.01501	136.0
[M]+	160.03979	134.3
[M]-	160.04089	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe