CID 1811379

94441-96-0

Structural Information

Molecular Formula
C22H27N3S
SMILES
C1CN(CCN1CCCSC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4
InChI
InChI=1S/C22H27N3S/c1-2-7-19(8-3-1)18-25-14-12-24(13-15-25)11-6-16-26-22-17-20-9-4-5-10-21(20)23-22/h1-5,7-10,17,23H,6,11-16,18H2
InChIKey
HQJHECLPPWWBMM-UHFFFAOYSA-N
Compound name
2-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.19257 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.199846 186.2
[M+Na]+ 388.181788 192.4
[M-H]- 364.185294 190.5
[M+NH4]+ 383.226393 197.1
[M+K]+ 404.155728 183.9
[M+H-H2O]+ 348.189830 176.0
[M+HCOO]- 410.190771 197.0
[M+CH3COO]- 424.206421 194.2
[M+Na-2H]- 386.167236 186.2
[M]+ 365.19202142 185.1
[M]- 365.19311858 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.