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 176.8
[M+Na]+ 347.08248 185.2
[M-H]- 323.08598 184.2
[M+NH4]+ 342.12708 192.0
[M+K]+ 363.05642 183.5
[M+H-H2O]+ 307.09052 169.6
[M+HCOO]- 369.09146 190.2
[M+CH3COO]- 383.10711 187.2
[M+Na-2H]- 345.06793 177.8
[M]+ 324.09271 176.7
[M]- 324.09381 176.7
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