CID 28164

Dibenzo(b,f)thiepin-10(11h)-one, 11-(4-methyl-1-piperazinyl)-, maleate (1:1)

Structural Information

Molecular Formula
C19H20N2OS
SMILES
CN1CCN(CC1)C2C3=CC=CC=C3SC4=CC=CC=C4C2=O
InChI
InChI=1S/C19H20N2OS/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)19(18)22/h2-9,18H,10-13H2,1H3
InChIKey
VGKHRBGSKSOGCN-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12964 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 176.7
[M+Na]+ 347.11886 182.7
[M-H]- 323.12236 182.5
[M+NH4]+ 342.16346 189.8
[M+K]+ 363.09280 180.6
[M+H-H2O]+ 307.12690 168.5
[M+HCOO]- 369.12784 186.0
[M+CH3COO]- 383.14349 185.5
[M+Na-2H]- 345.10431 178.3
[M]+ 324.12909 171.9
[M]- 324.13019 171.9
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