CID 2736353

5-acetyl-isoxazole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C8H9NO4
SMILES
CCOC(=O)C1=NOC(=C1)C(=O)C
InChI
InChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
InChIKey
WHZRTVZOVQOWLG-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

70
Patents

183.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 135.5
[M+Na]+ 206.04238 144.1
[M-H]- 182.04588 138.9
[M+NH4]+ 201.08698 154.5
[M+K]+ 222.01632 145.3
[M+H-H2O]+ 166.05042 129.5
[M+HCOO]- 228.05136 158.2
[M+CH3COO]- 242.06701 179.6
[M+Na-2H]- 204.02783 139.8
[M]+ 183.05261 140.2
[M]- 183.05371 140.2
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