CID 3079211

124645-37-0

Structural Information

Molecular Formula
C22H27ClN2OS2
SMILES
C1CN(CCN1CCO)CCSC2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C22H27ClN2OS2/c23-18-5-6-20-17(15-18)16-22(19-3-1-2-4-21(19)28-20)27-14-12-25-9-7-24(8-10-25)11-13-26/h1-6,15,22,26H,7-14,16H2
InChIKey
AQTJNMOZNXPEEC-UHFFFAOYSA-N
Compound name
2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12534 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13262 196.2
[M+Na]+ 457.11456 208.0
[M+NH4]+ 452.15916 204.9
[M+K]+ 473.08850 196.1
[M-H]- 433.11806 200.7
[M+Na-2H]- 455.10001 200.9
[M]+ 434.12479 200.5
[M]- 434.12589 200.5
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.