CID 3012974

Chembl187213

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CC1=CC2=C(C=C1N)SC(=C2C)C

InChI

InChI=1S/C11H13NS/c1-6-4-9-7(2)8(3)13-11(9)5-10(6)12/h4-5H,12H2,1-3H3

InChIKey

DGSJTBVANZVQMW-UHFFFAOYSA-N

Compound name

2,3,5-trimethyl-1-benzothiophen-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 191.07687 Da
Monoisotopic Mass: 3.4
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]+	192.08415	138.1
[M+Na]+	214.06609	150.5
[M-H]-	190.06959	144.1
[M+NH4]+	209.11069	162.1
[M+K]+	230.04003	146.0
[M+H-H2O]+	174.07413	133.6
[M+HCOO]-	236.07507	159.3
[M+CH3COO]-	250.09072	153.3
[M+Na-2H]-	212.05154	140.6
[M]+	191.07632	142.2
[M]-	191.07742	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.