CID 463545

Dipyridodiazepinone deriv. 25

Structural Information

Molecular Formula
C16H19N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N(C)C)C
InChI
InChI=1S/C16H19N5O/c1-5-21-14-11(7-6-10-17-14)16(22)20(4)12-8-9-13(19(2)3)18-15(12)21/h6-10H,5H2,1-4H3
InChIKey
IQNYCOUCSXHAEB-UHFFFAOYSA-N
Compound name
5-(dimethylamino)-2-ethyl-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16625 171.3
[M+Na]+ 320.14819 181.1
[M-H]- 296.15169 174.8
[M+NH4]+ 315.19279 183.8
[M+K]+ 336.12213 181.0
[M+H-H2O]+ 280.15623 160.7
[M+HCOO]- 342.15717 187.9
[M+CH3COO]- 356.17282 181.8
[M+Na-2H]- 318.13364 176.9
[M]+ 297.15842 172.0
[M]- 297.15952 172.0
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