CID 14613836

2-(benzylsulfanyl)propan-1-amine

Structural Information

Molecular Formula

C₁₀H₁₅NS

SMILES

CC(CN)SCC1=CC=CC=C1

InChI

InChI=1S/C10H15NS/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3

InChIKey

OXAHKDSMEQAHBZ-UHFFFAOYSA-N

Compound name

2-benzylsulfanylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 181.09251 Da
Monoisotopic Mass: 1.9
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]+	182.099786	139.2
[M+Na]+	204.081728	145.3
[M-H]-	180.085234	142.1
[M+NH4]+	199.126333	159.1
[M+K]+	220.055668	142.1
[M+H-H2O]+	164.089770	133.0
[M+HCOO]-	226.090711	157.4
[M+CH3COO]-	240.106361	183.2
[M+Na-2H]-	202.067176	141.7
[M]+	181.09196142	139.2
[M]-	181.09305858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe