CID 92343

Cyanacure

Structural Information

Molecular Formula

C₁₄H₁₆N₂S₂

SMILES

C1=CC=C(C(=C1)N)SCCSC2=CC=CC=C2N

InChI

InChI=1S/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2

InChIKey

BSYVFGQQLJNJJG-UHFFFAOYSA-N

Compound name

2-[2-(2-aminophenyl)sulfanylethylsulfanyl]aniline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2410
Patents: 276.0755 Da
Monoisotopic Mass: 3.3
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]+	277.08278	156.8
[M+Na]+	299.06472	164.1
[M-H]-	275.06822	161.9
[M+NH4]+	294.10932	172.7
[M+K]+	315.03866	156.3
[M+H-H2O]+	259.07276	149.4
[M+HCOO]-	321.07370	170.9
[M+CH3COO]-	335.08935	167.6
[M+Na-2H]-	297.05017	158.0
[M]+	276.07495	156.2
[M]-	276.07605	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe