CID 12842469

[4-(phenylsulfanyl)phenyl]methanamine

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

C1=CC=C(C=C1)SC2=CC=C(C=C2)CN

InChI

InChI=1S/C13H13NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2

InChIKey

OEDXLXUXHSCZKP-UHFFFAOYSA-N

Compound name

(4-phenylsulfanylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 215.07687 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]+	216.08415	145.0
[M+Na]+	238.06609	152.8
[M-H]-	214.06959	151.5
[M+NH4]+	233.11069	163.7
[M+K]+	254.04003	147.5
[M+H-H2O]+	198.07413	138.1
[M+HCOO]-	260.07507	165.1
[M+CH3COO]-	274.09072	157.9
[M+Na-2H]-	236.05154	149.4
[M]+	215.07632	144.7
[M]-	215.07742	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe