CID 391626

Nsc691112

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC1=CC(=C(C(=C1C)N2C(=O)N(C(=O)N2)C)C)C
InChI
InChI=1S/C13H17N3O2/c1-7-6-8(2)10(4)11(9(7)3)16-13(18)15(5)12(17)14-16/h6H,1-5H3,(H,14,17)
InChIKey
HRWBTRWSUHFLNK-UHFFFAOYSA-N
Compound name
4-methyl-1-(2,3,5,6-tetramethylphenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 154.8
[M+Na]+ 270.12130 168.3
[M-H]- 246.12480 158.5
[M+NH4]+ 265.16590 170.8
[M+K]+ 286.09524 163.3
[M+H-H2O]+ 230.12934 147.5
[M+HCOO]- 292.13028 175.5
[M+CH3COO]- 306.14593 195.6
[M+Na-2H]- 268.10675 155.2
[M]+ 247.13153 158.3
[M]- 247.13263 158.3
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.