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 197.2
[M+Na]+ 457.11456 201.8
[M-H]- 433.11806 200.0
[M+NH4]+ 452.15916 206.6
[M+K]+ 473.08850 197.9
[M+H-H2O]+ 417.12260 189.6
[M+HCOO]- 479.12354 195.0
[M+CH3COO]- 493.13919 202.9
[M+Na-2H]- 455.10001 196.0
[M]+ 434.12479 195.1
[M]- 434.12589 195.1
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.