CID 208165

8-chloro-10-pyrrolidino-10,11-dihydrodibenzo(b,f)thiepin hydrochloride

Structural Information

Molecular Formula
C18H18ClNS
SMILES
C1CCN(C1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H18ClNS/c19-14-7-8-18-15(12-14)16(20-9-3-4-10-20)11-13-5-1-2-6-17(13)21-18/h1-2,5-8,12,16H,3-4,9-11H2
InChIKey
JZJPYYZXLZVKPS-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.08484 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09212 170.6
[M+Na]+ 338.07406 183.7
[M+NH4]+ 333.11866 181.2
[M+K]+ 354.04800 174.9
[M-H]- 314.07756 176.1
[M+Na-2H]- 336.05951 177.2
[M]+ 315.08429 175.0
[M]- 315.08539 175.0
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.