CID 463543

Dipyridodiazepinone deriv. 5

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)C
InChI
InChI=1S/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18-12-9(2)8-10(3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
InChIKey
UDDMNBYVRLYNKY-UHFFFAOYSA-N
Compound name
2-ethyl-5,7-dimethyl-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

11
Patents

268.13242 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 164.4
[M+Na]+ 291.12164 174.8
[M-H]- 267.12514 165.4
[M+NH4]+ 286.16624 177.0
[M+K]+ 307.09558 172.8
[M+H-H2O]+ 251.12968 154.9
[M+HCOO]- 313.13062 178.5
[M+CH3COO]- 327.14627 174.6
[M+Na-2H]- 289.10709 170.0
[M]+ 268.13187 162.5
[M]- 268.13297 162.5
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