CID 301695

S-(n,n-dimethylthiocarbamoyl)thioglycolic acid

Structural Information

Molecular Formula

C₅H₉NO₂S₂

SMILES

CN(C)C(=S)SCC(=O)O

InChI

InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)

InChIKey

FYGUGMCPHDSCLF-UHFFFAOYSA-N

Compound name

2-(dimethylcarbamothioylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 179.00748 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]+	180.01476	135.6
[M+Na]+	201.99670	141.5
[M-H]-	178.00020	135.7
[M+NH4]+	197.04130	155.5
[M+K]+	217.97064	139.6
[M+H-H2O]+	162.00474	129.9
[M+HCOO]-	224.00568	146.5
[M+CH3COO]-	238.02133	181.1
[M+Na-2H]-	199.98215	134.4
[M]+	179.00693	137.6
[M]-	179.00803	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe