CID 388175

Nsc682740

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄

SMILES

CCOC(=O)N1C(=O)N(C(=O)N1)C2=CC=CC=C2

InChI

InChI=1S/C11H11N3O4/c1-2-18-11(17)14-10(16)13(9(15)12-14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,15)

InChIKey

UPLUTGKGPUCJTB-UHFFFAOYSA-N

Compound name

ethyl 3,5-dioxo-4-phenyl-1,2,4-triazolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 249.07495 Da
Monoisotopic Mass: 1.4
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]+	250.082226	151.4
[M+Na]+	272.064168	161.8
[M-H]-	248.067674	154.0
[M+NH4]+	267.108773	165.8
[M+K]+	288.038108	158.4
[M+H-H2O]+	232.072210	143.0
[M+HCOO]-	294.073151	172.4
[M+CH3COO]-	308.088801	187.7
[M+Na-2H]-	270.049616	154.6
[M]+	249.07440142	153.8
[M]-	249.07549858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe