CID 463558

Dipyridodiazepinone deriv. 38

Structural Information

Molecular Formula
C15H16N4OS
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)SC
InChI
InChI=1S/C15H16N4OS/c1-4-19-13-10(6-5-7-16-13)15(20)18-12-9(2)8-11(21-3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
InChIKey
MEDCPPNEGZYFET-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-5-methylsulfanyl-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

300.1045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.111776 169.8
[M+Na]+ 323.093718 179.8
[M-H]- 299.097224 170.6
[M+NH4]+ 318.138323 181.7
[M+K]+ 339.067658 177.6
[M+H-H2O]+ 283.101760 161.0
[M+HCOO]- 345.102701 179.1
[M+CH3COO]- 359.118351 179.3
[M+Na-2H]- 321.079166 172.7
[M]+ 300.10395142 169.9
[M]- 300.10504858 169.9
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

No patent data available for this compound.