CID 2736373

Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate

Structural Information

Molecular Formula
C8H8BrNO4
SMILES
CCOC(=O)C1=NOC(=C1)C(=O)CBr
InChI
InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
InChIKey
GUYZRQOTADGHII-UHFFFAOYSA-N
Compound name
ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

260.96368 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97096 146.9
[M+Na]+ 283.95290 158.6
[M-H]- 259.95640 152.7
[M+NH4]+ 278.99750 166.4
[M+K]+ 299.92684 150.5
[M+H-H2O]+ 243.96094 146.4
[M+HCOO]- 305.96188 167.1
[M+CH3COO]- 319.97753 189.6
[M+Na-2H]- 281.93835 152.1
[M]+ 260.96313 169.8
[M]- 260.96423 169.8
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