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

19
Patents

155.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.0
[M+Na]+ 178.04746 138.2
[M-H]- 154.05096 132.5
[M+NH4]+ 173.09206 149.5
[M+K]+ 194.02140 139.3
[M+H-H2O]+ 138.05550 123.3
[M+HCOO]- 200.05644 152.7
[M+CH3COO]- 214.07209 174.4
[M+Na-2H]- 176.03291 135.0
[M]+ 155.05769 133.3
[M]- 155.05879 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