CID 21658

3-(2'-methylaminobutyl-3')-5-methylthioindole bicarbonate

Structural Information

Molecular Formula
C14H20N2S
SMILES
CC(C1=CNC2=C1C=C(C=C2)SC)C(C)NC
InChI
InChI=1S/C14H20N2S/c1-9(10(2)15-3)13-8-16-14-6-5-11(17-4)7-12(13)14/h5-10,15-16H,1-4H3
InChIKey
YHGSKQPASGUAHY-UHFFFAOYSA-N
Compound name
N-methyl-3-(5-methylsulfanyl-1H-indol-3-yl)butan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.13472 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14200 157.2
[M+Na]+ 271.12394 165.3
[M-H]- 247.12744 159.6
[M+NH4]+ 266.16854 176.2
[M+K]+ 287.09788 160.5
[M+H-H2O]+ 231.13198 151.0
[M+HCOO]- 293.13292 173.1
[M+CH3COO]- 307.14857 196.1
[M+Na-2H]- 269.10939 157.8
[M]+ 248.13417 159.9
[M]- 248.13527 159.9
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.