CID 93685

Ccris 1005

Structural Information

Molecular Formula

C₁₃H₁₄N₂S₂

SMILES

C1=CC=C(C(=C1)N)SCSC2=CC=CC=C2N

InChI

InChI=1S/C13H14N2S2/c14-10-5-1-3-7-12(10)16-9-17-13-8-4-2-6-11(13)15/h1-8H,9,14-15H2

InChIKey

NBZBEJOKMAJWOQ-UHFFFAOYSA-N

Compound name

2-[(2-aminophenyl)sulfanylmethylsulfanyl]aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 262.05984 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]+	263.06712	152.7
[M+Na]+	285.04906	160.5
[M-H]-	261.05256	158.1
[M+NH4]+	280.09366	169.2
[M+K]+	301.02300	152.9
[M+H-H2O]+	245.05710	145.5
[M+HCOO]-	307.05804	167.2
[M+CH3COO]-	321.07369	164.0
[M+Na-2H]-	283.03451	154.3
[M]+	262.05929	151.8
[M]-	262.06039	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe