CID 1380711

3-(thiocarbamylthio)propionic acid

Structural Information

Molecular Formula

C₄H₇NO₂S₂

SMILES

C(CSC(=S)N)C(=O)O

InChI

InChI=1S/C4H7NO2S2/c5-4(8)9-2-1-3(6)7/h1-2H2,(H2,5,8)(H,6,7)

InChIKey

WIJJWWIBCIACQL-UHFFFAOYSA-N

Compound name

3-carbamothioylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 164.99182 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]+	165.99910	131.4
[M+Na]+	187.98104	137.5
[M-H]-	163.98454	129.4
[M+NH4]+	183.02564	150.7
[M+K]+	203.95498	133.9
[M+H-H2O]+	147.98908	126.0
[M+HCOO]-	209.99002	141.5
[M+CH3COO]-	224.00567	174.7
[M+Na-2H]-	185.96649	130.1
[M]+	164.99127	130.8
[M]-	164.99237	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe