CID 23462198

2-(chloromethyl)-5-isopropyl-1,3,4-oxadiazole

Structural Information

Molecular Formula

C₆H₉ClN₂O

SMILES

CC(C)C1=NN=C(O1)CCl

InChI

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

InChIKey

UCGJAQHFSXERIT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 160.04034 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]+	161.04762	129.9
[M+Na]+	183.02956	142.7
[M+NH4]+	178.07416	138.1
[M+K]+	199.00350	139.1
[M-H]-	159.03306	131.4
[M+Na-2H]-	181.01501	135.2
[M]+	160.03979	132.3
[M]-	160.04089	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe