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]+ 221.11070 146.7
[M+Na]+ 243.09264 156.5
[M-H]- 219.09614 149.3
[M+NH4]+ 238.13724 167.2
[M+K]+ 259.06658 151.1
[M+H-H2O]+ 203.10068 140.8
[M+HCOO]- 265.10162 165.6
[M+CH3COO]- 279.11727 159.6
[M+Na-2H]- 241.07809 150.6
[M]+ 220.10287 149.9
[M]- 220.10397 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.