CID 3063545

101040-99-7

Structural Information

Molecular Formula
C26H27ClN2OS
SMILES
C1CN(CCN1CCOC2=CC=CC=C2)C3CC4=C(C=CC(=C4)Cl)SC5=CC=CC=C35
InChI
InChI=1S/C26H27ClN2OS/c27-21-10-11-25-20(18-21)19-24(23-8-4-5-9-26(23)31-25)29-14-12-28(13-15-29)16-17-30-22-6-2-1-3-7-22/h1-11,18,24H,12-17,19H2
InChIKey
BSBCEHLRWDJUHZ-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-(2-phenoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16054 209.0
[M+Na]+ 473.14248 223.9
[M+NH4]+ 468.18708 218.2
[M+K]+ 489.11642 211.6
[M-H]- 449.14598 216.2
[M+Na-2H]- 471.12793 216.9
[M]+ 450.15271 214.3
[M]- 450.15381 214.3
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.