CID 3055985

Docloxythepin n,s-dioxide

Structural Information

Molecular Formula
C20H23ClN2O3S
SMILES
C1C[N+](CCN1C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24)(CCO)[O-]
InChI
InChI=1S/C20H23ClN2O3S/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)27(19)26)22-7-9-23(25,10-8-22)11-12-24/h1-6,13,18,24H,7-12,14H2
InChIKey
OCIFGRNVUJBEKO-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1118 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11908 193.1
[M+Na]+ 429.10102 198.6
[M-H]- 405.10452 195.9
[M+NH4]+ 424.14562 204.0
[M+K]+ 445.07496 191.0
[M+H-H2O]+ 389.10906 188.9
[M+HCOO]- 451.11000 195.3
[M+CH3COO]- 465.12565 208.0
[M+Na-2H]- 427.08647 195.8
[M]+ 406.11125 187.5
[M]- 406.11235 187.5
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.