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]+ 274.992536 146.8
[M+Na]+ 296.974478 154.3
[M-H]- 272.977984 147.3
[M+NH4]+ 292.019083 161.0
[M+K]+ 312.948418 139.9
[M+H-H2O]+ 256.982520 142.9
[M+HCOO]- 318.983461 144.2
[M+CH3COO]- 332.999111 193.2
[M+Na-2H]- 294.959926 146.5
[M]+ 273.98471142 143.3
[M]- 273.98580858 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.