CID 52554

3-(2-(beta-mercaptoethyl)amino)ethylindole hydrochloride

Structural Information

Molecular Formula
C12H16N2S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNCCS
InChI
InChI=1S/C12H16N2S/c15-8-7-13-6-5-10-9-14-12-4-2-1-3-11(10)12/h1-4,9,13-15H,5-8H2
InChIKey
LRGGVDOTAUCDLR-UHFFFAOYSA-N
Compound name
2-[2-(1H-indol-3-yl)ethylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

220.10342 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.110696 146.3
[M+Na]+ 243.092638 155.3
[M-H]- 219.096144 148.6
[M+NH4]+ 238.137243 166.5
[M+K]+ 259.066578 149.9
[M+H-H2O]+ 203.100680 140.2
[M+HCOO]- 265.101621 165.3
[M+CH3COO]- 279.117271 159.0
[M+Na-2H]- 241.078086 151.0
[M]+ 220.10287142 149.2
[M]- 220.10396858 149.2
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

patents stripe