CID 147577

Oxyprothepin mesylate

Structural Information

Molecular Formula
C22H28N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2OS2/c1-26-18-7-8-22-19(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
HQOCWPHRUQRXEC-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanyl-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

96
Patents

400.1643 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17158 191.5
[M+Na]+ 423.15352 202.5
[M+NH4]+ 418.19812 199.9
[M+K]+ 439.12746 191.4
[M-H]- 399.15702 195.9
[M+Na-2H]- 421.13897 196.1
[M]+ 400.16375 195.4
[M]- 400.16485 195.4
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

patents stripe