CID 3045470

4-(7-chloro-10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol maleate

Structural Information

Molecular Formula
C20H22ClFN2OS
SMILES
C1CN(CCN1CCO)C2CC3=CC=CC=C3SC4=CC(=C(C=C24)F)Cl
InChI
InChI=1S/C20H22ClFN2OS/c21-16-13-20-15(12-17(16)22)18(11-14-3-1-2-4-19(14)26-20)24-7-5-23(6-8-24)9-10-25/h1-4,12-13,18,25H,5-11H2
InChIKey
YNTIOSQHGQYSEV-UHFFFAOYSA-N
Compound name
2-[4-(2-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11255 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11983 185.6
[M+Na]+ 415.10177 197.7
[M+NH4]+ 410.14637 193.6
[M+K]+ 431.07571 188.3
[M-H]- 391.10527 188.7
[M+Na-2H]- 413.08722 190.4
[M]+ 392.11200 189.0
[M]- 392.11310 189.0
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.