CID 10329487

3-methylisoxazole-5-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C7H9NO3
SMILES
CCOC(=O)C1=CC(=NO1)C
InChI
InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3
InChIKey
LPMIZTNZMHVVSS-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

155.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 129.0
[M+Na]+ 178.047458 138.2
[M-H]- 154.050964 132.5
[M+NH4]+ 173.092063 149.5
[M+K]+ 194.021398 139.3
[M+H-H2O]+ 138.055500 123.3
[M+HCOO]- 200.056441 152.7
[M+CH3COO]- 214.072091 174.4
[M+Na-2H]- 176.032906 135.0
[M]+ 155.05769142 133.3
[M]- 155.05878858 133.3
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