CID 350280

6813-37-2

Structural Information

Molecular Formula

C₁₆H₁₀N₂S₂

SMILES

C1=CC=C2C(=C1)C(=NC2=S)C3=C4C=CC=CC4=C(N3)S

InChI

InChI=1S/C16H10N2S2/c19-15-11-7-3-1-5-9(11)13(17-15)14-10-6-2-4-8-12(10)16(20)18-14/h1-8,17,19H

InChIKey

ARTGKJZDUGPTIV-UHFFFAOYSA-N

Compound name

3-(3-sulfanyl-2H-isoindol-1-yl)isoindole-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 294.02853 Da
Monoisotopic Mass: 4.4
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]+	295.035806	163.5
[M+Na]+	317.017748	178.6
[M-H]-	293.021254	170.4
[M+NH4]+	312.062353	183.6
[M+K]+	332.991688	170.6
[M+H-H2O]+	277.025790	159.2
[M+HCOO]-	339.026731	176.6
[M+CH3COO]-	353.042381	176.8
[M+Na-2H]-	315.003196	164.1
[M]+	294.02798142	168.8
[M]-	294.02907858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe