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]+ 337.12953 182.9
[M+Na]+ 359.11147 192.1
[M-H]- 335.11497 185.5
[M+NH4]+ 354.15607 192.6
[M+K]+ 375.08541 185.5
[M+H-H2O]+ 319.11951 170.9
[M+HCOO]- 381.12045 194.7
[M+CH3COO]- 395.13610 191.5
[M+Na-2H]- 357.09692 186.1
[M]+ 336.12170 181.1
[M]- 336.12280 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.