CID 207034

1-piperazinecarbodithioic acid, 4,4'-ethylenedi-, sodium salt, hydrate (1:2:3)

Structural Information

Molecular Formula
C12H22N4S4
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=S)S)C(=S)S
InChI
InChI=1S/C12H22N4S4/c17-11(18)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)12(19)20/h1-10H2,(H,17,18)(H,19,20)
InChIKey
NBSXUEBKSHFXOL-UHFFFAOYSA-N
Compound name
4-[2-(4-dithiocarboxypiperazin-1-yl)ethyl]piperazine-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.07272 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.079996 169.3
[M+Na]+ 373.061938 173.3
[M-H]- 349.065444 166.4
[M+NH4]+ 368.106543 177.3
[M+K]+ 389.035878 164.2
[M+H-H2O]+ 333.069980 162.7
[M+HCOO]- 395.070921 158.2
[M+CH3COO]- 409.086571 173.9
[M+Na-2H]- 371.047386 164.4
[M]+ 350.07217142 160.7
[M]- 350.07326858 160.7
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.