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

6
Patents

245.0688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 152.2
[M+Na]+ 268.05802 159.9
[M-H]- 244.06152 158.6
[M+NH4]+ 263.10262 168.2
[M+K]+ 284.03196 159.4
[M+H-H2O]+ 228.06606 144.7
[M+HCOO]- 290.06700 174.7
[M+CH3COO]- 304.08265 190.3
[M+Na-2H]- 266.04347 156.0
[M]+ 245.06825 156.2
[M]- 245.06935 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