CID 29741

3-isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester

Structural Information

Molecular Formula
C13H11NO4
SMILES
CCOC(=O)C1=NOC=C1C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H11NO4/c1-2-17-13(16)11-10(8-18-14-11)12(15)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
NNXJZSDIPAKSDR-UHFFFAOYSA-N
Compound name
ethyl 4-benzoyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

245.0688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.076076 152.2
[M+Na]+ 268.058018 159.9
[M-H]- 244.061524 158.6
[M+NH4]+ 263.102623 168.2
[M+K]+ 284.031958 159.4
[M+H-H2O]+ 228.066060 144.7
[M+HCOO]- 290.067001 174.7
[M+CH3COO]- 304.082651 190.3
[M+Na-2H]- 266.043466 156.0
[M]+ 245.06825142 156.2
[M]- 245.06934858 156.2
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

patents stripe