CID 3003757

64059-06-9

Structural Information

Molecular Formula
C8H12N2O4S4
SMILES
C(CNC(=S)SCC(=O)O)NC(=S)SCC(=O)O
InChI
InChI=1S/C8H12N2O4S4/c11-5(12)3-17-7(15)9-1-2-10-8(16)18-4-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)
InChIKey
FNWUENKHSUYDGL-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.968 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.97528 163.7
[M+Na]+ 350.95722 164.5
[M+NH4]+ 346.00182 167.5
[M+K]+ 366.93116 157.7
[M-H]- 326.96072 160.2
[M+Na-2H]- 348.94267 160.4
[M]+ 327.96745 163.7
[M]- 327.96855 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.