CID 3038018

Brn 0417878

Structural Information

Molecular Formula
C18H18N2S
SMILES
C1=CC=C(C=C1)CC(=S)NCCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C18H18N2S/c21-18(12-14-6-2-1-3-7-14)19-11-10-15-13-20-17-9-5-4-8-16(15)17/h1-9,13,20H,10-12H2,(H,19,21)
InChIKey
PHRQKKKGFUMGRZ-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]-2-phenylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11908 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12636 167.2
[M+Na]+ 317.10830 175.0
[M-H]- 293.11180 172.3
[M+NH4]+ 312.15290 183.8
[M+K]+ 333.08224 167.5
[M+H-H2O]+ 277.11634 159.8
[M+HCOO]- 339.11728 184.9
[M+CH3COO]- 353.13293 178.2
[M+Na-2H]- 315.09375 170.3
[M]+ 294.11853 168.3
[M]- 294.11963 168.3
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.