CID 37300

Indole, 1-acetyl-3-(2-amino-1-benzylthioethyl)-, hydrochloride

Structural Information

Molecular Formula
C19H20N2OS
SMILES
CC(=O)N1C=C(C2=CC=CC=C21)C(CN)SCC3=CC=CC=C3
InChI
InChI=1S/C19H20N2OS/c1-14(22)21-12-17(16-9-5-6-10-18(16)21)19(11-20)23-13-15-7-3-2-4-8-15/h2-10,12,19H,11,13,20H2,1H3
InChIKey
VHNXNUDEWCGLBP-UHFFFAOYSA-N
Compound name
1-[3-(2-amino-1-benzylsulfanylethyl)indol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12964 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 177.2
[M+Na]+ 347.11886 185.1
[M-H]- 323.12236 183.4
[M+NH4]+ 342.16346 193.0
[M+K]+ 363.09280 179.1
[M+H-H2O]+ 307.12690 169.4
[M+HCOO]- 369.12784 194.4
[M+CH3COO]- 383.14349 188.0
[M+Na-2H]- 345.10431 177.3
[M]+ 324.12909 180.6
[M]- 324.13019 180.6
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.