CID 84674759

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

Structural Information

Molecular Formula
C4H3BrN2O3
SMILES
COC(=O)C1=NC(=NO1)Br
InChI
InChI=1S/C4H3BrN2O3/c1-9-3(8)2-6-4(5)7-10-2/h1H3
InChIKey
ITCAEXVONZGWJV-UHFFFAOYSA-N
Compound name
methyl 3-bromo-1,2,4-oxadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.9327 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.93998 129.1
[M+Na]+ 228.92192 142.6
[M-H]- 204.92542 134.2
[M+NH4]+ 223.96652 149.8
[M+K]+ 244.89586 135.1
[M+H-H2O]+ 188.92996 128.8
[M+HCOO]- 250.93090 150.1
[M+CH3COO]- 264.94655 179.0
[M+Na-2H]- 226.90737 137.6
[M]+ 205.93215 151.2
[M]- 205.93325 151.2
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

No patent data available for this compound.