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 168.6
[M+Na]+ 350.95722 169.1
[M-H]- 326.96072 161.6
[M+NH4]+ 346.00182 178.2
[M+K]+ 366.93116 159.1
[M+H-H2O]+ 310.96526 160.8
[M+HCOO]- 372.96620 162.9
[M+CH3COO]- 386.98185 203.3
[M+Na-2H]- 348.94267 166.1
[M]+ 327.96745 164.1
[M]- 327.96855 164.1
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.