CID 2831200

305855-95-2

Structural Information

Molecular Formula

C₅H₁₀N₂O₂S₂

SMILES

C1CS(=O)(=O)CC1NC(=S)N

InChI

InChI=1S/C5H10N2O2S2/c6-5(10)7-4-1-2-11(8,9)3-4/h4H,1-3H2,(H3,6,7,10)

InChIKey

ZKQAFLPPDHWQCK-UHFFFAOYSA-N

Compound name

(1,1-dioxothiolan-3-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 194.01837 Da
Monoisotopic Mass: -0.9
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]+	195.02565	136.8
[M+Na]+	217.00759	144.0
[M-H]-	193.01109	139.3
[M+NH4]+	212.05219	159.2
[M+K]+	232.98153	140.4
[M+H-H2O]+	177.01563	132.3
[M+HCOO]-	239.01657	149.9
[M+CH3COO]-	253.03222	180.4
[M+Na-2H]-	214.99304	137.5
[M]+	194.01782	134.5
[M]-	194.01892	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe