CID 391916

Nsc691596

Structural Information

Molecular Formula
C12H15N3O2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=O)N(C(=O)N2)C)C
InChI
InChI=1S/C12H15N3O2/c1-7-5-8(2)10(9(3)6-7)15-12(17)14(4)11(16)13-15/h5-6H,1-4H3,(H,13,16)
InChIKey
WMJTVRLIDQVBTG-UHFFFAOYSA-N
Compound name
4-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11642 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.12370 150.6
[M+Na]+ 256.10564 163.7
[M-H]- 232.10914 154.0
[M+NH4]+ 251.15024 166.9
[M+K]+ 272.07958 158.9
[M+H-H2O]+ 216.11368 143.1
[M+HCOO]- 278.11462 171.7
[M+CH3COO]- 292.13027 191.3
[M+Na-2H]- 254.09109 152.2
[M]+ 233.11587 153.4
[M]- 233.11697 153.4
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.