CID 208695

Oxyclothepin n-oxide dihydrochloride

Structural Information

Molecular Formula
C21H25ClN2O2S
SMILES
C1C[N+](CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)(CCCO)[O-]
InChI
InChI=1S/C21H25ClN2O2S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)27-21)23-8-11-24(26,12-9-23)10-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2
InChIKey
CMOCKWIDLBXOFG-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.13254 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13982 192.5
[M+Na]+ 427.12176 206.0
[M+NH4]+ 422.16636 202.4
[M+K]+ 443.09570 196.0
[M-H]- 403.12526 197.4
[M+Na-2H]- 425.10721 198.7
[M]+ 404.13199 196.8
[M]- 404.13309 196.8
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.