CID 463137

Dipyridodiazepinone deriv. 8

Structural Information

Molecular Formula
C17H20N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)C(C)C
InChI
InChI=1S/C17H20N4O/c1-5-21-15-12(7-6-8-18-15)17(22)20-14-11(4)9-13(10(2)3)19-16(14)21/h6-10H,5H2,1-4H3,(H,20,22)
InChIKey
OWUIXLYXHSECMR-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-5-propan-2-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

296.1637 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.17098 172.0
[M+Na]+ 319.15292 181.3
[M-H]- 295.15642 172.8
[M+NH4]+ 314.19752 183.5
[M+K]+ 335.12686 179.5
[M+H-H2O]+ 279.16096 162.3
[M+HCOO]- 341.16190 184.5
[M+CH3COO]- 355.17755 181.3
[M+Na-2H]- 317.13837 175.7
[M]+ 296.16315 170.2
[M]- 296.16425 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe