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]+ 301.11178 169.8
[M+Na]+ 323.09372 179.8
[M-H]- 299.09722 170.6
[M+NH4]+ 318.13832 181.7
[M+K]+ 339.06766 177.6
[M+H-H2O]+ 283.10176 161.0
[M+HCOO]- 345.10270 179.1
[M+CH3COO]- 359.11835 179.3
[M+Na-2H]- 321.07917 172.7
[M]+ 300.10395 169.9
[M]- 300.10505 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.