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

135
Patents

260.96368 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.970956 146.9
[M+Na]+ 283.952898 158.6
[M-H]- 259.956404 152.7
[M+NH4]+ 278.997503 166.4
[M+K]+ 299.926838 150.5
[M+H-H2O]+ 243.960940 146.4
[M+HCOO]- 305.961881 167.1
[M+CH3COO]- 319.977531 189.6
[M+Na-2H]- 281.938346 152.1
[M]+ 260.96313142 169.8
[M]- 260.96422858 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