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]+ 219.095046 147.1
[M+Na]+ 241.076988 156.0
[M-H]- 217.080494 149.5
[M+NH4]+ 236.121593 167.2
[M+K]+ 257.050928 150.6
[M+H-H2O]+ 201.085030 141.1
[M+HCOO]- 263.085971 165.1
[M+CH3COO]- 277.101621 159.6
[M+Na-2H]- 239.062436 150.5
[M]+ 218.08722142 148.5
[M]- 218.08831858 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.