CID 3045633

8-chloro-10-(4-ethylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin methanesulfonate

Structural Information

Molecular Formula
C20H23ClN2S
SMILES
CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3
InChIKey
XHQHCGIOFLGRDM-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.12704 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13432 183.2
[M+Na]+ 381.11626 190.1
[M-H]- 357.11976 188.4
[M+NH4]+ 376.16086 196.1
[M+K]+ 397.09020 186.6
[M+H-H2O]+ 341.12430 174.7
[M+HCOO]- 403.12524 187.6
[M+CH3COO]- 417.14089 191.5
[M+Na-2H]- 379.10171 183.9
[M]+ 358.12649 180.0
[M]- 358.12759 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.