CID 9571626

Nsc691119

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC=C(C=C1)/C=N/N2C(=O)NNC2=O
InChI
InChI=1S/C9H8N4O2/c14-8-11-12-9(15)13(8)10-6-7-4-2-1-3-5-7/h1-6H,(H,11,14)(H,12,15)/b10-6+
InChIKey
QAAGQSWYWAIPRV-UXBLZVDNSA-N
Compound name
4-[(E)-benzylideneamino]-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.06473 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 140.5
[M+Na]+ 227.053948 150.6
[M-H]- 203.057454 142.9
[M+NH4]+ 222.098553 156.3
[M+K]+ 243.027888 145.8
[M+H-H2O]+ 187.061990 131.9
[M+HCOO]- 249.062931 163.9
[M+CH3COO]- 263.078581 180.9
[M+Na-2H]- 225.039396 147.1
[M]+ 204.06418142 139.0
[M]- 204.06527858 139.0
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.