CID 3003266

56236-74-9

Structural Information

Molecular Formula

C₇H₈N₂O₂S₂

SMILES

C1=CC(=CC=C1C(=S)N)S(=O)(=O)N

InChI

InChI=1S/C7H8N2O2S2/c8-7(12)5-1-3-6(4-2-5)13(9,10)11/h1-4H,(H2,8,12)(H2,9,10,11)

InChIKey

HELROTSKXOWDJY-UHFFFAOYSA-N

Compound name

4-sulfamoylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 216.00272 Da
Monoisotopic Mass: -0.2
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]+	217.01000	142.6
[M+Na]+	238.99194	150.4
[M-H]-	214.99544	145.0
[M+NH4]+	234.03654	160.2
[M+K]+	254.96588	144.9
[M+H-H2O]+	198.99998	136.4
[M+HCOO]-	261.00092	155.3
[M+CH3COO]-	275.01657	186.4
[M+Na-2H]-	236.97739	144.2
[M]+	216.00217	140.8
[M]-	216.00327	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe