CID 463148

Dipyridodiazepinone deriv. 21

Structural Information

Molecular Formula
C16H19N5O
SMILES
CCNC1=NC2=C(C=C1)N(C(=O)C3=C(N2CC)N=CC=C3)C
InChI
InChI=1S/C16H19N5O/c1-4-17-13-9-8-12-15(19-13)21(5-2)14-11(7-6-10-18-14)16(22)20(12)3/h6-10H,4-5H2,1-3H3,(H,17,19)
InChIKey
DPXBRUSUWOSCSF-UHFFFAOYSA-N
Compound name
2-ethyl-5-(ethylamino)-9-methyl-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

1
Patents

297.15897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16625 172.9
[M+Na]+ 320.14819 182.5
[M-H]- 296.15169 175.0
[M+NH4]+ 315.19279 184.8
[M+K]+ 336.12213 181.2
[M+H-H2O]+ 280.15623 162.4
[M+HCOO]- 342.15717 189.0
[M+CH3COO]- 356.17282 182.8
[M+Na-2H]- 318.13364 179.0
[M]+ 297.15842 172.4
[M]- 297.15952 172.4
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