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 203.9
[M+Na]+ 465.20046 205.5
[M-H]- 441.20396 206.2
[M+NH4]+ 460.24506 211.7
[M+K]+ 481.17440 202.5
[M+H-H2O]+ 425.20850 195.8
[M+HCOO]- 487.20944 203.7
[M+CH3COO]- 501.22509 208.4
[M+Na-2H]- 463.18591 200.8
[M]+ 442.21069 200.3
[M]- 442.21179 200.3
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.