CID 99139

40283-99-6

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₃S₃

SMILES

C1=CC(=CC=C1SCCN=C(CSS(=O)(=O)O)N)Cl

InChI

InChI=1S/C10H13ClN2O3S3/c11-8-1-3-9(4-2-8)17-6-5-13-10(12)7-18-19(14,15)16/h1-4H,5-7H2,(H2,12,13)(H,14,15,16)

InChIKey

FFDZEZLZHNZTBO-UHFFFAOYSA-N

Compound name

1-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethylsulfanyl]-4-chlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.9777 Da
Monoisotopic Mass: 1.4
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]+	340.984976	169.7
[M+Na]+	362.966918	175.5
[M-H]-	338.970424	171.0
[M+NH4]+	358.011523	182.9
[M+K]+	378.940858	166.7
[M+H-H2O]+	322.974960	163.8
[M+HCOO]-	384.975901	171.8
[M+CH3COO]-	398.991551	206.0
[M+Na-2H]-	360.952366	170.7
[M]+	339.97715142	171.8
[M]-	339.97824858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.