CID 59012

3-(2-aminopropyl)-5-benzylthioindole hydrochloride

Structural Information

Molecular Formula
C18H20N2S
SMILES
CC(CC1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3)N
InChI
InChI=1S/C18H20N2S/c1-13(19)9-15-11-20-18-8-7-16(10-17(15)18)21-12-14-5-3-2-4-6-14/h2-8,10-11,13,20H,9,12,19H2,1H3
InChIKey
PMDONEYHQDLXLU-UHFFFAOYSA-N
Compound name
1-(5-benzylsulfanyl-1H-indol-3-yl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1347 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.141976 168.2
[M+Na]+ 319.123918 176.5
[M-H]- 295.127424 173.1
[M+NH4]+ 314.168523 184.7
[M+K]+ 335.097858 169.2
[M+H-H2O]+ 279.131960 160.9
[M+HCOO]- 341.132901 185.0
[M+CH3COO]- 355.148551 179.2
[M+Na-2H]- 317.109366 169.6
[M]+ 296.13415142 169.5
[M]- 296.13524858 169.5
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.