CID 21731

Brn 0394069

Structural Information

Molecular Formula
C12H16N2S
SMILES
CNCCC1=CNC2=C1C=C(C=C2)SC
InChI
InChI=1S/C12H16N2S/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
InChIKey
UBJRTHZEVNGZKP-UHFFFAOYSA-N
Compound name
N-methyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10342 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.110696 146.7
[M+Na]+ 243.092638 156.5
[M-H]- 219.096144 149.3
[M+NH4]+ 238.137243 167.2
[M+K]+ 259.066578 151.1
[M+H-H2O]+ 203.100680 140.8
[M+HCOO]- 265.101621 165.6
[M+CH3COO]- 279.117271 159.6
[M+Na-2H]- 241.078086 150.6
[M]+ 220.10287142 149.9
[M]- 220.10396858 149.9
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.