CID 204786

4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C21H26N2OS
SMILES
C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C21H26N2OS/c24-15-5-10-22-11-13-23(14-12-22)19-16-17-6-1-3-8-20(17)25-21-9-4-2-7-18(19)21/h1-4,6-9,19,24H,5,10-16H2
InChIKey
CVUZIXLGMISYEM-UHFFFAOYSA-N
Compound name
3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

354.17657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 184.6
[M+Na]+ 377.16579 196.2
[M+NH4]+ 372.21039 193.1
[M+K]+ 393.13973 186.6
[M-H]- 353.16929 189.0
[M+Na-2H]- 375.15124 190.1
[M]+ 354.17602 188.1
[M]- 354.17712 188.1
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