CID 24844623

2-[5,6-diethyl-1-methyl-3,4-bis(sulfanyl)pyridin-1-ium-2-yl]ethenone

Structural Information

Molecular Formula
C12H16NOS2
SMILES
CCC1=C([N+](=C(C(=C1S)S)C=C=O)C)CC
InChI
InChI=1S/C12H15NOS2/c1-4-8-9(5-2)13(3)10(6-7-14)12(16)11(8)15/h6,16H,4-5H2,1-3H3/p+1
InChIKey
XOAFJDOKFIGMHG-UHFFFAOYSA-O
Compound name
2-[5,6-diethyl-1-methyl-3,4-bis(sulfanyl)pyridin-1-ium-2-yl]ethenone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06734 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07462 148.1
[M+Na]+ 277.05656 158.8
[M-H]- 253.06006 151.5
[M+NH4]+ 272.10116 165.5
[M+K]+ 293.03050 147.5
[M+H-H2O]+ 237.06460 144.8
[M+HCOO]- 299.06554 159.4
[M+CH3COO]- 313.08119 190.1
[M+Na-2H]- 275.04201 148.4
[M]+ 254.06679 152.3
[M]- 254.06789 152.3
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.