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 193.4
[M+Na]+ 423.15352 196.8
[M-H]- 399.15702 196.3
[M+NH4]+ 418.19812 203.0
[M+K]+ 439.12746 193.6
[M+H-H2O]+ 383.16156 185.7
[M+HCOO]- 445.16250 195.2
[M+CH3COO]- 459.17815 199.2
[M+Na-2H]- 421.13897 192.2
[M]+ 400.16375 189.4
[M]- 400.16485 189.4
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