CID 460390

8-substituted dipyridodiazepinone 5

Structural Information

Molecular Formula
C14H15N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)N)C
InChI
InChI=1S/C14H15N5O/c1-3-19-12-10(7-9(15)8-17-12)14(20)18(2)11-5-4-6-16-13(11)19/h4-8H,3,15H2,1-2H3
InChIKey
ZQEDJHKILXMIFY-UHFFFAOYSA-N
Compound name
13-amino-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

2
References

15
Patents

269.12766 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 164.6
[M+Na]+ 292.11688 175.2
[M-H]- 268.12038 166.7
[M+NH4]+ 287.16148 177.4
[M+K]+ 308.09082 174.1
[M+H-H2O]+ 252.12492 154.6
[M+HCOO]- 314.12586 180.9
[M+CH3COO]- 328.14151 175.2
[M+Na-2H]- 290.10233 170.8
[M]+ 269.12711 162.7
[M]- 269.12821 162.7
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