CID 14598060

Acetic acid, 2-[(dithiocarboxy)thio]-, sodium salt (1:2)

Structural Information

Molecular Formula

C₃H₄O₂S₃

SMILES

C(C(=O)O)SC(=S)S

InChI

InChI=1S/C3H4O2S3/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)(H,6,7)

InChIKey

QEKQBVQYETUTOA-UHFFFAOYSA-N

Compound name

2-dithiocarboxysulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 167.93735 Da
Monoisotopic Mass: 1.4
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]+	168.94463	129.3
[M+Na]+	190.92657	136.2
[M-H]-	166.93007	127.5
[M+NH4]+	185.97117	148.6
[M+K]+	206.90051	131.2
[M+H-H2O]+	150.93461	124.2
[M+HCOO]-	212.93555	133.1
[M+CH3COO]-	226.95120	174.0
[M+Na-2H]-	188.91202	127.7
[M]+	167.93680	129.4
[M]-	167.93790	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe