CID 388448

Nsc683375

Structural Information

Molecular Formula
C18H16N4O3
SMILES
CN1C(=O)C2C(=O)N(CC(=O)N2C3=C1N=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C18H16N4O3/c1-20-16-13(8-5-9-19-16)22-14(23)11-21(18(25)15(22)17(20)24)10-12-6-3-2-4-7-12/h2-9,15H,10-11H2,1H3
InChIKey
UNZLJXLSZNSJTD-UHFFFAOYSA-N
Compound name
12-benzyl-8-methyl-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-9,11,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12225 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.129526 182.9
[M+Na]+ 359.111468 192.1
[M-H]- 335.114974 185.5
[M+NH4]+ 354.156073 192.6
[M+K]+ 375.085408 185.5
[M+H-H2O]+ 319.119510 170.9
[M+HCOO]- 381.120451 194.7
[M+CH3COO]- 395.136101 191.5
[M+Na-2H]- 357.096916 186.1
[M]+ 336.12170142 181.1
[M]- 336.12279858 181.1
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.