CID 463556

Dipyridodiazepinone deriv. 36

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)OC)C
InChI
InChI=1S/C15H16N4O2/c1-4-19-13-10(6-5-9-16-13)15(20)18(2)11-7-8-12(21-3)17-14(11)19/h5-9H,4H2,1-3H3
InChIKey
BERPEAVNCCSEPP-UHFFFAOYSA-N
Compound name
2-ethyl-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

284.12732 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 166.5
[M+Na]+ 307.11654 177.1
[M-H]- 283.12004 168.7
[M+NH4]+ 302.16114 179.0
[M+K]+ 323.09048 176.5
[M+H-H2O]+ 267.12458 156.4
[M+HCOO]- 329.12552 182.1
[M+CH3COO]- 343.14117 177.1
[M+Na-2H]- 305.10199 172.6
[M]+ 284.12677 167.5
[M]- 284.12787 167.5
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