CID 21595357

Ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate

Structural Information

Molecular Formula
C5H5BrN2O3
SMILES
CCOC(=O)C1=NC(=NO1)Br
InChI
InChI=1S/C5H5BrN2O3/c1-2-10-4(9)3-7-5(6)8-11-3/h2H2,1H3
InChIKey
SVPHHQVOADRTJA-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

219.94835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.95563 133.8
[M+Na]+ 242.93757 146.9
[M-H]- 218.94107 138.7
[M+NH4]+ 237.98217 153.9
[M+K]+ 258.91151 139.1
[M+H-H2O]+ 202.94561 133.3
[M+HCOO]- 264.94655 154.5
[M+CH3COO]- 278.96220 181.8
[M+Na-2H]- 240.92302 141.7
[M]+ 219.94780 156.2
[M]- 219.94890 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe