CID 59010

Brn 0419718

Structural Information

Molecular Formula
C18H20N2S
SMILES
CC(CN)C1=CNC2=C1C=C(C=C2)SCC3=CC=CC=C3
InChI
InChI=1S/C18H20N2S/c1-13(10-19)17-11-20-18-8-7-15(9-16(17)18)21-12-14-5-3-2-4-6-14/h2-9,11,13,20H,10,12,19H2,1H3
InChIKey
UAMWVVOYWYXBJA-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-1H-indol-3-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1347 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14198 168.2
[M+Na]+ 319.12392 176.5
[M-H]- 295.12742 173.1
[M+NH4]+ 314.16852 184.7
[M+K]+ 335.09786 169.2
[M+H-H2O]+ 279.13196 160.9
[M+HCOO]- 341.13290 185.0
[M+CH3COO]- 355.14855 179.2
[M+Na-2H]- 317.10937 169.6
[M]+ 296.13415 169.5
[M]- 296.13525 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.