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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 151.4
[M+Na]+ 272.06417 161.8
[M-H]- 248.06767 154.0
[M+NH4]+ 267.10877 165.8
[M+K]+ 288.03811 158.4
[M+H-H2O]+ 232.07221 143.0
[M+HCOO]- 294.07315 172.4
[M+CH3COO]- 308.08880 187.7
[M+Na-2H]- 270.04962 154.6
[M]+ 249.07440 153.8
[M]- 249.07550 153.8
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