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
5
Annotation Hits

0
References

22
Patents

190.01453 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.02181 134.6
[M+Na]+ 213.00375 144.8
[M-H]- 189.00725 136.5
[M+NH4]+ 208.04835 153.0
[M+K]+ 228.97769 144.1
[M+H-H2O]+ 173.01179 128.3
[M+HCOO]- 235.01273 152.5
[M+CH3COO]- 249.02838 178.0
[M+Na-2H]- 210.98920 140.4
[M]+ 190.01398 140.7
[M]- 190.01508 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe