CID 3000579

Sulfathiourea

Structural Information

Molecular Formula

C₇H₉N₃O₂S₂

SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC(=S)N

InChI

InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)

InChIKey

UEMLYRZWLVXWRU-UHFFFAOYSA-N

Compound name

(4-aminophenyl)sulfonylthiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 21
References: 1945
Patents: 231.01363 Da
Monoisotopic Mass: -0.7
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]+	232.02091	145.7
[M+Na]+	254.00285	152.6
[M-H]-	230.00635	147.8
[M+NH4]+	249.04745	162.3
[M+K]+	269.97679	146.9
[M+H-H2O]+	214.01089	139.0
[M+HCOO]-	276.01183	159.2
[M+CH3COO]-	290.02748	190.9
[M+Na-2H]-	251.98830	148.1
[M]+	231.01308	143.0
[M]-	231.01418	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe