CID 3043695

8-isobutylthio-10-(4-methylpiperazino)dibenzo(b,f)thiepin maleate hemihydrate

Structural Information

Molecular Formula
C23H28N2S2
SMILES
CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C
InChI
InChI=1S/C23H28N2S2/c1-17(2)16-26-19-8-9-23-20(15-19)21(25-12-10-24(3)11-13-25)14-18-6-4-5-7-22(18)27-23/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKey
FVTNRYOCMAYASC-UHFFFAOYSA-N
Compound name
1-methyl-4-[3-(2-methylpropylsulfanyl)benzo[b][1]benzothiepin-5-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1694 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17668 193.3
[M+Na]+ 419.15862 197.7
[M-H]- 395.16212 197.9
[M+NH4]+ 414.20322 203.9
[M+K]+ 435.13256 194.7
[M+H-H2O]+ 379.16666 185.5
[M+HCOO]- 441.16760 196.3
[M+CH3COO]- 455.18325 199.9
[M+Na-2H]- 417.14407 191.7
[M]+ 396.16885 190.7
[M]- 396.16995 190.7
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

No patent data available for this compound.