CID 73334942

Diazepinone derivative 3

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
COC1=CC=CC2=C1CCN3C2=CC(=NCC3=O)C4=CC=CS4
InChI
InChI=1S/C18H16N2O2S/c1-22-16-5-2-4-12-13(16)7-8-20-15(12)10-14(19-11-18(20)21)17-6-3-9-23-17/h2-6,9-10H,7-8,11H2,1H3
InChIKey
ZCPJZMIIRATEAI-UHFFFAOYSA-N
Compound name
9-methoxy-2-thiophen-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

324.09326 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 175.5
[M+Na]+ 347.08248 187.9
[M+NH4]+ 342.12708 183.8
[M+K]+ 363.05642 180.9
[M-H]- 323.08598 179.3
[M+Na-2H]- 345.06793 181.1
[M]+ 324.09271 178.9
[M]- 324.09381 178.9
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

patents stripe