CID 91731111

3,3-dimethyl-2-(methylsulfanyl)-3h-indole

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CC1(C2=CC=CC=C2N=C1SC)C

InChI

InChI=1S/C11H13NS/c1-11(2)8-6-4-5-7-9(8)12-10(11)13-3/h4-7H,1-3H3

InChIKey

HKTYYQMNFNOMBY-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-methylsulfanylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.07687 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]+	192.084146	138.7
[M+Na]+	214.066088	150.3
[M-H]-	190.069594	143.1
[M+NH4]+	209.110693	163.5
[M+K]+	230.040028	146.8
[M+H-H2O]+	174.074130	133.9
[M+HCOO]-	236.075071	157.1
[M+CH3COO]-	250.090721	153.4
[M+Na-2H]-	212.051536	143.3
[M]+	191.07632142	143.1
[M]-	191.07741858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.