CID 3043697

56057-00-2

Structural Information

Molecular Formula
C25H34N2OS2
SMILES
CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C25H34N2OS2/c1-19(2)18-29-21-8-9-25-22(17-21)23(16-20-6-3-4-7-24(20)30-25)27-13-11-26(12-14-27)10-5-15-28/h3-4,6-9,17,19,23,28H,5,10-16,18H2,1-2H3
InChIKey
VVHXTOXEJVIHOT-UHFFFAOYSA-N
Compound name
3-[4-[3-(2-methylpropylsulfanyl)-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

442.21124 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21852 202.4
[M+Na]+ 465.20046 212.4
[M+NH4]+ 460.24506 210.2
[M+K]+ 481.17440 201.5
[M-H]- 441.20396 206.4
[M+Na-2H]- 463.18591 206.1
[M]+ 442.21069 206.0
[M]- 442.21179 206.0
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.