CID 13802099

Ethyl 3-bromoisoxazole-5-carboxylate

Structural Information

Molecular Formula
C6H6BrNO3
SMILES
CCOC(=O)C1=CC(=NO1)Br
InChI
InChI=1S/C6H6BrNO3/c1-2-10-6(9)4-3-5(7)8-11-4/h3H,2H2,1H3
InChIKey
BLFWSORQDIUISI-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

218.95311 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.96039 136.1
[M+Na]+ 241.94233 148.8
[M-H]- 217.94583 142.2
[M+NH4]+ 236.98693 157.5
[M+K]+ 257.91627 140.9
[M+H-H2O]+ 201.95037 136.1
[M+HCOO]- 263.95131 157.6
[M+CH3COO]- 277.96696 182.0
[M+Na-2H]- 239.92778 143.5
[M]+ 218.95256 158.3
[M]- 218.95366 158.3
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