CID 391922

Nsc691602

Structural Information

Molecular Formula
C15H21N3O2
SMILES
CC1=C(C(=C(C(=C1C)C)CN2C(=O)N(C(=O)N2)C)C)C
InChI
InChI=1S/C15H21N3O2/c1-8-9(2)11(4)13(12(5)10(8)3)7-18-15(20)17(6)14(19)16-18/h7H2,1-6H3,(H,16,19)
InChIKey
IZSANDTYHJLTGD-UHFFFAOYSA-N
Compound name
4-methyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17068 163.5
[M+Na]+ 298.15262 177.0
[M-H]- 274.15612 167.2
[M+NH4]+ 293.19722 178.6
[M+K]+ 314.12656 171.5
[M+H-H2O]+ 258.16066 156.1
[M+HCOO]- 320.16160 183.4
[M+CH3COO]- 334.17725 202.9
[M+Na-2H]- 296.13807 162.1
[M]+ 275.16285 168.1
[M]- 275.16395 168.1
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.