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 196.6
[M+Na]+ 441.13738 201.6
[M-H]- 417.14088 200.1
[M+NH4]+ 436.18198 206.3
[M+K]+ 457.11132 198.7
[M+H-H2O]+ 401.14542 187.8
[M+HCOO]- 463.14636 199.3
[M+CH3COO]- 477.16201 203.1
[M+Na-2H]- 439.12283 196.6
[M]+ 418.14761 195.0
[M]- 418.14871 195.0
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.