CID 73557117

109066-20-8

Structural Information

Molecular Formula
C12H18N4S12
SMILES
C(CN(CCN(C(=S)S)C(=S)S)C(=S)S)N(CCN(C(=S)S)C(=S)S)C(=S)S
InChI
InChI=1S/C12H18N4S12/c17-7(18)13(3-5-15(9(21)22)10(23)24)1-2-14(8(19)20)4-6-16(11(25)26)12(27)28/h1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
JQKLGIARXJRAHK-UHFFFAOYSA-N
Compound name
2-[bis(dithiocarboxy)amino]ethyl-[2-[2-[bis(dithiocarboxy)amino]ethyl-dithiocarboxyamino]ethyl]carbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

601.818 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.82528 330.6
[M+Na]+ 624.80722 325.9
[M-H]- 600.81072 315.0
[M+NH4]+ 619.85182 323.1
[M+K]+ 640.78116 298.5
[M+H-H2O]+ 584.81526 315.5
[M+HCOO]- 646.81620 294.2
[M+CH3COO]- 660.83185 253.7
[M+Na-2H]- 622.79267 330.6
[M]+ 601.81745 292.6
[M]- 601.81855 292.6
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.