CID 70838

Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate

Structural Information

Molecular Formula
C13H13NO3
SMILES
CCOC(=O)C1=C(ON=C1C2=CC=CC=C2)C
InChI
InChI=1S/C13H13NO3/c1-3-16-13(15)11-9(2)17-14-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
WFAYOALRVTWYQB-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

231.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.8
[M+Na]+ 254.078758 158.7
[M-H]- 230.082264 156.5
[M+NH4]+ 249.123363 167.1
[M+K]+ 270.052698 157.6
[M+H-H2O]+ 214.086800 142.6
[M+HCOO]- 276.087741 173.0
[M+CH3COO]- 290.103391 189.3
[M+Na-2H]- 252.064206 154.1
[M]+ 231.08899142 154.2
[M]- 231.09008858 154.2
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