CID 32384

Brn 1528599

Structural Information

Molecular Formula

C₁₂H₁₆N₂S

SMILES

CN(C)CCSC1=CC2=CC=CC=C2N1

InChI

InChI=1S/C12H16N2S/c1-14(2)7-8-15-12-9-10-5-3-4-6-11(10)13-12/h3-6,9,13H,7-8H2,1-2H3

InChIKey

HFWAIDWVAYJYPF-UHFFFAOYSA-N

Compound name

2-(1H-indol-2-ylsulfanyl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.10342 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.110696	147.6
[M+Na]+	243.092638	156.6
[M-H]-	219.096144	151.4
[M+NH4]+	238.137243	168.4
[M+K]+	259.066578	152.7
[M+H-H2O]+	203.100680	141.2
[M+HCOO]-	265.101621	166.9
[M+CH3COO]-	279.117271	190.7
[M+Na-2H]-	241.078086	151.4
[M]+	220.10287142	151.7
[M]-	220.10396858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe