CID 391911

Nsc691592

Structural Information

Molecular Formula
C18H27N3O2
SMILES
CC1=C(C(=C(C(=C1C)C)N2C(=O)N(C(=O)N2C(C)(C)C)C)C)C
InChI
InChI=1S/C18H27N3O2/c1-10-11(2)13(4)15(14(5)12(10)3)20-16(22)19(9)17(23)21(20)18(6,7)8/h1-9H3
InChIKey
MOYFACQLAPYOMZ-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.21033 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.217606 175.3
[M+Na]+ 340.199548 189.2
[M-H]- 316.203054 180.7
[M+NH4]+ 335.244153 189.9
[M+K]+ 356.173488 184.6
[M+H-H2O]+ 300.207590 168.4
[M+HCOO]- 362.208531 194.1
[M+CH3COO]- 376.224181 215.4
[M+Na-2H]- 338.184996 173.4
[M]+ 317.20978142 182.6
[M]- 317.21087858 182.6
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.