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 193.7
[M+Na]+ 427.12176 198.1
[M-H]- 403.12526 195.9
[M+NH4]+ 422.16636 204.5
[M+K]+ 443.09570 189.9
[M+H-H2O]+ 387.12980 189.2
[M+HCOO]- 449.13074 195.4
[M+CH3COO]- 463.14639 208.4
[M+Na-2H]- 425.10721 196.2
[M]+ 404.13199 187.4
[M]- 404.13309 187.4
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.