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 184.5
[M+Na]+ 377.16579 188.2
[M-H]- 353.16929 188.3
[M+NH4]+ 372.21039 195.6
[M+K]+ 393.13973 185.4
[M+H-H2O]+ 337.17383 176.1
[M+HCOO]- 399.17477 191.6
[M+CH3COO]- 413.19042 191.5
[M+Na-2H]- 375.15124 185.6
[M]+ 354.17602 178.9
[M]- 354.17712 178.9
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