CID 463560

Dipyridodiazepinone deriv. 40

Structural Information

Molecular Formula
C18H16N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=COC=C4)C
InChI
InChI=1S/C18H16N4O2/c1-3-22-16-13(5-4-9-19-16)18(23)21(2)15-7-6-14(20-17(15)22)12-8-10-24-11-12/h4-11H,3H2,1-2H3
InChIKey
GOSIJUGDTWLDOF-UHFFFAOYSA-N
Compound name
2-ethyl-5-(furan-3-yl)-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

0
Patents

320.12732 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13460 177.2
[M+Na]+ 343.11654 188.0
[M-H]- 319.12004 183.3
[M+NH4]+ 338.16114 188.4
[M+K]+ 359.09048 186.4
[M+H-H2O]+ 303.12458 166.6
[M+HCOO]- 365.12552 193.0
[M+CH3COO]- 379.14117 187.7
[M+Na-2H]- 341.10199 180.9
[M]+ 320.12677 178.0
[M]- 320.12787 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.