CID 135959456

2-(carbonylmethyl)-1-methylpyridinium iodide diethyl mercaptal

Structural Information

Molecular Formula
C12H16NOS2
SMILES
CCC1=C(C(=S)/C(=C\C=O)/[N+](=C1CC)C)S
InChI
InChI=1S/C12H15NOS2/c1-4-8-9(5-2)13(3)10(6-7-14)12(16)11(8)15/h6-7H,4-5H2,1-3H3/p+1/b10-6+
InChIKey
YDXGGLNNDWQGQQ-UXBLZVDNSA-O
Compound name
(2E)-2-(5,6-diethyl-1-methyl-4-sulfanyl-3-sulfanylidenepyridin-1-ium-2-ylidene)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06734 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07462 155.2
[M+Na]+ 277.05656 169.4
[M+NH4]+ 272.10116 164.3
[M+K]+ 293.03050 159.1
[M-H]- 253.06006 158.5
[M+Na-2H]- 275.04201 159.0
[M]+ 254.06679 159.5
[M]- 254.06789 159.5
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.