CID 3051849

Pyridinium, 2,6-bis((dithiocarboxy)methyl)-1-methyl-, hydroxide, inner salt, sodium salt

Structural Information

Molecular Formula
C10H12NS4
SMILES
C[N+]1=C(C=CC=C1CC(=S)S)CC(=S)S
InChI
InChI=1S/C10H11NS4/c1-11-7(5-9(12)13)3-2-4-8(11)6-10(14)15/h2-4H,5-6H2,1H3,(H-,12,13,14,15)/p+1
InChIKey
CPXFIRWHAZIWOX-UHFFFAOYSA-O
Compound name
2-[1-methyl-6-(2-sulfanyl-2-sulfanylideneethyl)pyridin-1-ium-2-yl]ethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.98526 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.99254 146.8
[M+Na]+ 296.97448 154.3
[M-H]- 272.97798 147.3
[M+NH4]+ 292.01908 161.0
[M+K]+ 312.94842 139.9
[M+H-H2O]+ 256.98252 142.9
[M+HCOO]- 318.98346 144.2
[M+CH3COO]- 332.99911 193.2
[M+Na-2H]- 294.95993 146.5
[M]+ 273.98471 143.3
[M]- 273.98581 143.3
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.