CID 2739975

Ethyl 5-amino-4-cyanoisoxazole-3-carboxylate

Structural Information

Molecular Formula
C7H7N3O3
SMILES
CCOC(=O)C1=NOC(=C1C#N)N
InChI
InChI=1S/C7H7N3O3/c1-2-12-7(11)5-4(3-8)6(9)13-10-5/h2,9H2,1H3
InChIKey
OUYFMARNGADGFZ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-4-cyano-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

181.04874 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.05602 134.6
[M+Na]+ 204.03796 144.9
[M-H]- 180.04146 136.8
[M+NH4]+ 199.08256 151.1
[M+K]+ 220.01190 144.9
[M+H-H2O]+ 164.04600 121.0
[M+HCOO]- 226.04694 154.6
[M+CH3COO]- 240.06259 193.5
[M+Na-2H]- 202.02341 138.8
[M]+ 181.04819 131.7
[M]- 181.04929 131.7
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