CID 3074376

1-(4-chlorophenyl)-2-(4-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)piperazine-1-yl)ethanol hcl

Structural Information

Molecular Formula
C26H27ClN2OS
SMILES
C1CN(CCN1CC(C2=CC=C(C=C2)Cl)O)C3C4=CC=CC=C4CSC5=CC=CC=C35
InChI
InChI=1S/C26H27ClN2OS/c27-21-11-9-19(10-12-21)24(30)17-28-13-15-29(16-14-28)26-22-6-2-1-5-20(22)18-31-25-8-4-3-7-23(25)26/h1-12,24,26,30H,13-18H2
InChIKey
OUUZYWUMQUOBSM-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15326 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16054 206.5
[M+Na]+ 473.14248 211.4
[M-H]- 449.14598 212.7
[M+NH4]+ 468.18708 214.5
[M+K]+ 489.11642 207.3
[M+H-H2O]+ 433.15052 197.1
[M+HCOO]- 495.15146 208.3
[M+CH3COO]- 509.16711 212.3
[M+Na-2H]- 471.12793 205.8
[M]+ 450.15271 202.1
[M]- 450.15381 202.1
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

No patent data available for this compound.