CID 13295993

93665-58-8

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
C1CN(CCN1)CCOC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2OS/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)25-20)24-12-11-23-9-7-22-8-10-23/h1-6,14,18,22H,7-13H2
InChIKey
SPEYEMSUSCPBAC-UHFFFAOYSA-N
Compound name
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12195 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.129226 185.0
[M+Na]+ 397.111168 190.5
[M-H]- 373.114674 188.6
[M+NH4]+ 392.155773 196.3
[M+K]+ 413.085108 187.0
[M+H-H2O]+ 357.119210 176.7
[M+HCOO]- 419.120151 188.4
[M+CH3COO]- 433.135801 192.3
[M+Na-2H]- 395.096616 186.4
[M]+ 374.12140142 181.2
[M]- 374.12249858 181.2
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.