CID 392331

4-benzyl-1,2,4-triazolidine-3,5-dione

Structural Information

Molecular Formula
C9H9N3O2
SMILES
C1=CC=C(C=C1)CN2C(=O)NNC2=O
InChI
InChI=1S/C9H9N3O2/c13-8-10-11-9(14)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,14)
InChIKey
AHSGRQNZXBIREA-UHFFFAOYSA-N
Compound name
4-benzyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

191.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 138.2
[M+Na]+ 214.058688 148.4
[M-H]- 190.062194 139.1
[M+NH4]+ 209.103293 154.1
[M+K]+ 230.032628 143.4
[M+H-H2O]+ 174.066730 130.2
[M+HCOO]- 236.067671 158.8
[M+CH3COO]- 250.083321 175.0
[M+Na-2H]- 212.044136 143.7
[M]+ 191.06892142 136.3
[M]- 191.07001858 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe