CID 391919

Nsc691599

Structural Information

Molecular Formula
C14H19N3O3
SMILES
CC(C)(C)N1C(=O)N(C(=O)N1C2=CC=CC=C2OC)C
InChI
InChI=1S/C14H19N3O3/c1-14(2,3)17-13(19)15(4)12(18)16(17)10-8-6-7-9-11(10)20-5/h6-9H,1-5H3
InChIKey
YDKLLNOIEBMMEB-UHFFFAOYSA-N
Compound name
1-tert-butyl-2-(2-methoxyphenyl)-4-methyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.14264 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14992 162.9
[M+Na]+ 300.13186 174.8
[M-H]- 276.13536 167.4
[M+NH4]+ 295.17646 177.9
[M+K]+ 316.10580 171.6
[M+H-H2O]+ 260.13990 155.1
[M+HCOO]- 322.14084 183.4
[M+CH3COO]- 336.15649 200.4
[M+Na-2H]- 298.11731 165.7
[M]+ 277.14209 168.6
[M]- 277.14319 168.6
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.