CID 463557

Dipyridodiazepinone deriv. 37

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CN1C2=C(N=C(C=C2)OC)N(C3=C(C1=O)C=CC=N3)C4CC4
InChI
InChI=1S/C16H16N4O2/c1-19-12-7-8-13(22-2)18-15(12)20(10-5-6-10)14-11(16(19)21)4-3-9-17-14/h3-4,7-10H,5-6H2,1-2H3
InChIKey
NWGYHPLUCAMQRY-UHFFFAOYSA-N
Compound name
2-cyclopropyl-5-methoxy-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

9
Patents

296.12732 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 180.3
[M+Na]+ 319.11654 191.6
[M-H]- 295.12004 185.3
[M+NH4]+ 314.16114 187.5
[M+K]+ 335.09048 188.9
[M+H-H2O]+ 279.12458 169.7
[M+HCOO]- 341.12552 195.7
[M+CH3COO]- 355.14117 189.6
[M+Na-2H]- 317.10199 184.5
[M]+ 296.12677 181.9
[M]- 296.12787 181.9
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