CID 391908

Nsc691589

Structural Information

Molecular Formula
C20H19N3O2
SMILES
CC(C)(C)N1C(=O)N2C(=C(N2C1=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C20H19N3O2/c1-20(2,3)21-18(24)22-16(14-10-6-4-7-11-14)17(23(22)19(21)25)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKey
VKDMQCYSUSEUBN-UHFFFAOYSA-N
Compound name
3-tert-butyl-6,7-diphenyl-1,3,5-triazabicyclo[3.2.0]hept-6-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.14774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15502 180.0
[M+Na]+ 356.13696 191.7
[M-H]- 332.14046 188.3
[M+NH4]+ 351.18156 186.9
[M+K]+ 372.11090 188.5
[M+H-H2O]+ 316.14500 165.4
[M+HCOO]- 378.14594 200.0
[M+CH3COO]- 392.16159 213.6
[M+Na-2H]- 354.12241 184.1
[M]+ 333.14719 194.4
[M]- 333.14829 194.4
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.