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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	182.05602	138.0
[M+Na]+	204.03796	147.3
[M+NH4]+	199.08256	140.7
[M+K]+	220.01190	142.6
[M-H]-	180.04146	131.5
[M+Na-2H]-	202.02341	138.7
[M]+	181.04819	136.2
[M]-	181.04929	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe