CID 520734

4-tert-butyl-1,2,4-triazolidine-3,5-dione

Structural Information

Molecular Formula
C6H11N3O2
SMILES
CC(C)(C)N1C(=O)NNC1=O
InChI
InChI=1S/C6H11N3O2/c1-6(2,3)9-4(10)7-8-5(9)11/h1-3H3,(H,7,10)(H,8,11)
InChIKey
OYNMWNWYHCJZHL-UHFFFAOYSA-N
Compound name
4-tert-butyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

157.08513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.092406 133.0
[M+Na]+ 180.074348 143.5
[M-H]- 156.077854 130.9
[M+NH4]+ 175.118953 150.9
[M+K]+ 196.048288 140.7
[M+H-H2O]+ 140.082390 127.0
[M+HCOO]- 202.083331 151.4
[M+CH3COO]- 216.098981 169.8
[M+Na-2H]- 178.059796 138.3
[M]+ 157.08458142 131.8
[M]- 157.08567858 131.8
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