CID 67504872

165737-03-1

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CC1=C(SC2=CC=CC=C12)CN

InChI

InChI=1S/C10H11NS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5H,6,11H2,1H3

InChIKey

NAAULBFSKFRTTH-UHFFFAOYSA-N

Compound name

(3-methyl-1-benzothiophen-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 177.06122 Da
Monoisotopic Mass: 2.7
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]+	178.06850	134.0
[M+Na]+	200.05044	145.1
[M-H]-	176.05394	139.4
[M+NH4]+	195.09504	158.0
[M+K]+	216.02438	140.9
[M+H-H2O]+	160.05848	129.2
[M+HCOO]-	222.05942	155.6
[M+CH3COO]-	236.07507	149.0
[M+Na-2H]-	198.03589	138.3
[M]+	177.06067	136.9
[M]-	177.06177	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe