CID 207631

4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinebutanol dimaleate

Structural Information

Molecular Formula
C22H27ClN2OS
SMILES
C1CN(CCN1CCCCO)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2OS/c23-18-7-8-22-19(16-18)20(15-17-5-1-2-6-21(17)27-22)25-12-10-24(11-13-25)9-3-4-14-26/h1-2,5-8,16,20,26H,3-4,9-15H2
InChIKey
KENPIEQGBHLNGJ-UHFFFAOYSA-N
Compound name
4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15326 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16054 194.1
[M+Na]+ 425.14248 206.6
[M+NH4]+ 420.18708 202.6
[M+K]+ 441.11642 196.1
[M-H]- 401.14598 198.5
[M+Na-2H]- 423.12793 199.2
[M]+ 402.15271 198.0
[M]- 402.15381 198.0
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.