CID 14922568

126764-57-6

Structural Information

Molecular Formula

C₆H₅Cl₂NS

SMILES

C1=CC(=C(C(=C1S)N)Cl)Cl

InChI

InChI=1S/C6H5Cl2NS/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H,9H2

InChIKey

PCGUJBBYMWKMNP-UHFFFAOYSA-N

Compound name

2-amino-3,4-dichlorobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 192.95198 Da
Monoisotopic Mass: 3.2
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]+	193.95926	132.0
[M+Na]+	215.94120	143.5
[M-H]-	191.94470	135.9
[M+NH4]+	210.98580	153.6
[M+K]+	231.91514	137.8
[M+H-H2O]+	175.94924	129.2
[M+HCOO]-	237.95018	142.8
[M+CH3COO]-	251.96583	182.3
[M+Na-2H]-	213.92665	134.4
[M]+	192.95143	135.0
[M]-	192.95253	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe