CID 391646

Nsc691132

Structural Information

Molecular Formula
C23H29N3O3
SMILES
CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)N2C(=O)N(C(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C23H29N3O3/c1-21(2,3)16-13-23(7,14-17(18(16)27)22(4,5)6)26-20(29)25(19(28)24-26)15-11-9-8-10-12-15/h8-14H,1-7H3,(H,24,28)
InChIKey
MCIYOVPACWHTHE-UHFFFAOYSA-N
Compound name
1-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.2209 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22818 196.4
[M+Na]+ 418.21012 206.4
[M-H]- 394.21362 202.6
[M+NH4]+ 413.25472 207.5
[M+K]+ 434.18406 200.8
[M+H-H2O]+ 378.21816 188.2
[M+HCOO]- 440.21910 210.7
[M+CH3COO]- 454.23475 220.9
[M+Na-2H]- 416.19557 197.6
[M]+ 395.22035 198.8
[M]- 395.22145 198.8
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.