CID 392337

Nsc692613

Structural Information

Molecular Formula
C17H14N4O5
SMILES
COC(=O)N1C(=O)N(C(=O)N1C(=O)NC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H14N4O5/c1-26-17(25)21-16(24)19(13-10-6-3-7-11-13)15(23)20(21)14(22)18-12-8-4-2-5-9-12/h2-11H,1H3,(H,18,22)
InChIKey
BULYUSRLOVTUDE-UHFFFAOYSA-N
Compound name
methyl 3,5-dioxo-4-phenyl-2-(phenylcarbamoyl)-1,2,4-triazolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10368 178.3
[M+Na]+ 377.08562 187.3
[M-H]- 353.08912 185.7
[M+NH4]+ 372.13022 188.2
[M+K]+ 393.05956 183.6
[M+H-H2O]+ 337.09366 167.7
[M+HCOO]- 399.09460 200.4
[M+CH3COO]- 413.11025 211.7
[M+Na-2H]- 375.07107 180.2
[M]+ 354.09585 181.6
[M]- 354.09695 181.6
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.