CID 3045690

Vufb12,254

Structural Information

Molecular Formula
C22H26N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H26N2OS2/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/h2-3,5-8,15-16,25H,4,9-14H2,1H3
InChIKey
JQKSUWVQUJYZAV-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

398.14865 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15593 191.0
[M+Na]+ 421.13787 202.8
[M+NH4]+ 416.18247 199.5
[M+K]+ 437.11181 191.5
[M-H]- 397.14137 195.6
[M+Na-2H]- 419.12332 196.2
[M]+ 398.14810 195.1
[M]- 398.14920 195.1
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