CID 42605226

Ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

Structural Information

Molecular Formula

C₆H₇ClN₂O₃

SMILES

CCOC(=O)C1=NOC(=N1)CCl

InChI

InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3

InChIKey

AUTFGCQEAOOQAR-UHFFFAOYSA-N

Compound name

ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 22
Patents: 190.01453 Da
Monoisotopic Mass: 1.1
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]+	191.02181	135.1
[M+Na]+	213.00375	147.0
[M+NH4]+	208.04835	141.8
[M+K]+	228.97769	144.4
[M-H]-	189.00725	135.3
[M+Na-2H]-	210.98920	139.3
[M]+	190.01398	136.9
[M]-	190.01508	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe