CID 3043269

4-(benzylthio)benzylamine hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₅NS

SMILES

C1=CC=C(C=C1)CSC2=CC=C(C=C2)CN

InChI

InChI=1S/C14H15NS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11,15H2

InChIKey

LSJLOSRQWIDAMT-UHFFFAOYSA-N

Compound name

(4-benzylsulfanylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 229.09251 Da
Monoisotopic Mass: 2.8
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]+	230.099786	149.5
[M+Na]+	252.081728	156.8
[M-H]-	228.085234	155.7
[M+NH4]+	247.126333	167.5
[M+K]+	268.055668	151.3
[M+H-H2O]+	212.089770	142.3
[M+HCOO]-	274.090711	169.2
[M+CH3COO]-	288.106361	161.8
[M+Na-2H]-	250.067176	153.3
[M]+	229.09196142	149.5
[M]-	229.09305858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe