CID 3038752

Oxyprothepin 8-sulfoxide dihydrochloride

Structural Information

Molecular Formula
C22H28N2O2S2
SMILES
CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O2S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
HJBFHQLBYUFHBU-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1592 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16648 196.1
[M+Na]+ 439.14842 199.0
[M-H]- 415.15192 199.0
[M+NH4]+ 434.19302 204.8
[M+K]+ 455.12236 196.6
[M+H-H2O]+ 399.15646 188.5
[M+HCOO]- 461.15740 197.1
[M+CH3COO]- 475.17305 201.5
[M+Na-2H]- 437.13387 194.5
[M]+ 416.15865 192.3
[M]- 416.15975 192.3
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.