CID 18800

5-benzylthiotryptamine hydrochloride

Structural Information

Molecular Formula
C17H18N2S
SMILES
C1=CC=C(C=C1)CSC2=CC3=C(C=C2)NC=C3CCN
InChI
InChI=1S/C17H18N2S/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2
InChIKey
UFOWREVIFOMMMS-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-1H-indol-3-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.11908 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12636 162.9
[M+Na]+ 305.10830 172.1
[M-H]- 281.11180 167.9
[M+NH4]+ 300.15290 180.1
[M+K]+ 321.08224 164.5
[M+H-H2O]+ 265.11634 155.7
[M+HCOO]- 327.11728 181.2
[M+CH3COO]- 341.13293 174.5
[M+Na-2H]- 303.09375 165.9
[M]+ 282.11853 164.5
[M]- 282.11963 164.5
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.