CID 3044590

4-(10,11-dihydro-2-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol maleate (1:2)

Structural Information

Molecular Formula
C21H26N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)CCO
InChI
InChI=1S/C21H26N2OS2/c1-25-17-6-7-20-16(14-17)15-19(18-4-2-3-5-21(18)26-20)23-10-8-22(9-11-23)12-13-24/h2-7,14,19,24H,8-13,15H2,1H3
InChIKey
PAEZKSLWEVITJZ-UHFFFAOYSA-N
Compound name
2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.14865 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15593 187.6
[M+Na]+ 409.13787 198.8
[M+NH4]+ 404.18247 196.1
[M+K]+ 425.11181 187.9
[M-H]- 385.14137 192.0
[M+Na-2H]- 407.12332 192.3
[M]+ 386.14810 191.5
[M]- 386.14920 191.5
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.