CID 13295990

93779-42-1

Structural Information

Molecular Formula
C22H27ClN2O2S
SMILES
C1CN(CCN1CCO)CCOC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2O2S/c23-18-5-6-22-19(16-18)20(15-17-3-1-2-4-21(17)28-22)27-14-12-25-9-7-24(8-10-25)11-13-26/h1-6,16,20,26H,7-15H2
InChIKey
CELUTTZJTNWOFB-UHFFFAOYSA-N
Compound name
2-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.14816 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15544 196.8
[M+Na]+ 441.13738 208.8
[M+NH4]+ 436.18198 204.8
[M+K]+ 457.11132 198.9
[M-H]- 417.14088 200.8
[M+Na-2H]- 439.12283 201.5
[M]+ 418.14761 200.5
[M]- 418.14871 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.