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 193.9
[M+Na]+ 425.14248 199.2
[M-H]- 401.14598 197.5
[M+NH4]+ 420.18708 204.4
[M+K]+ 441.11642 195.5
[M+H-H2O]+ 385.15052 185.3
[M+HCOO]- 447.15146 196.5
[M+CH3COO]- 461.16711 200.6
[M+Na-2H]- 423.12793 193.7
[M]+ 402.15271 191.0
[M]- 402.15381 191.0
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

patents stripe