CID 3033623

N-(dithiocarboxy)alanine disodium salt

Structural Information

Molecular Formula

C₄H₇NO₂S₂

SMILES

CC(C(=O)O)NC(=S)S

InChI

InChI=1S/C4H7NO2S2/c1-2(3(6)7)5-4(8)9/h2H,1H3,(H,6,7)(H2,5,8,9)

InChIKey

WRYBBWDLDMVVKB-UHFFFAOYSA-N

Compound name

2-(dithiocarboxyamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 164.99182 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]+	165.999096	131.4
[M+Na]+	187.981038	137.2
[M-H]-	163.984544	130.1
[M+NH4]+	183.025643	150.9
[M+K]+	203.954978	134.5
[M+H-H2O]+	147.989080	126.1
[M+HCOO]-	209.990021	141.0
[M+CH3COO]-	224.005671	176.3
[M+Na-2H]-	185.966486	130.2
[M]+	164.99127142	131.2
[M]-	164.99236858	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe