CID 3032550

N-thioacetyltryptamine

Structural Information

Molecular Formula
C12H14N2S
SMILES
CC(=S)NCCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H14N2S/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
InChIKey
MBVAMHHFBKQAJE-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08777 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09505 147.1
[M+Na]+ 241.07699 156.0
[M-H]- 217.08049 149.5
[M+NH4]+ 236.12159 167.2
[M+K]+ 257.05093 150.6
[M+H-H2O]+ 201.08503 141.1
[M+HCOO]- 263.08597 165.1
[M+CH3COO]- 277.10162 159.6
[M+Na-2H]- 239.06244 150.5
[M]+ 218.08722 148.5
[M]- 218.08832 148.5
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.