CID 3020472

Butyl 5-methylisoxazole-3-carboxylate

Structural Information

Molecular Formula
C9H13NO3
SMILES
CCCCOC(=O)C1=NOC(=C1)C
InChI
InChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-7(2)13-10-8/h6H,3-5H2,1-2H3
InChIKey
KJWXLOFPERELSJ-UHFFFAOYSA-N
Compound name
butyl 5-methyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 138.6
[M+Na]+ 206.07876 146.9
[M-H]- 182.08226 141.7
[M+NH4]+ 201.12336 157.9
[M+K]+ 222.05270 147.5
[M+H-H2O]+ 166.08680 132.4
[M+HCOO]- 228.08774 161.6
[M+CH3COO]- 242.10339 180.5
[M+Na-2H]- 204.06421 143.5
[M]+ 183.08899 143.6
[M]- 183.09009 143.6
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

No patent data available for this compound.