CID 3063543

101040-93-1

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
COCCN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C21H25ClN2OS/c1-25-13-12-23-8-10-24(11-9-23)19-15-16-14-17(22)6-7-20(16)26-21-5-3-2-4-18(19)21/h2-7,14,19H,8-13,15H2,1H3
InChIKey
TVOWJCORIWZENV-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-(2-methoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 190.2
[M+Na]+ 411.12682 203.3
[M+NH4]+ 406.17142 199.2
[M+K]+ 427.10076 192.8
[M-H]- 387.13032 195.1
[M+Na-2H]- 409.11227 195.9
[M]+ 388.13705 194.4
[M]- 388.13815 194.4
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.