CID 135959452

2-(carbonylmethyl)-1,6-dimethylpyridinium iodide dimethyl mercaptal

Structural Information

Molecular Formula
C11H14NOS2
SMILES
CCC1=[N+](/C(=C/C=O)/C(=S)C(=C1C)S)C
InChI
InChI=1S/C11H13NOS2/c1-4-8-7(2)10(14)11(15)9(5-6-13)12(8)3/h5-6H,4H2,1-3H3/p+1/b9-5+
InChIKey
PHSQKEYIBNFQAZ-WEVVVXLNSA-O
Compound name
(2E)-2-(6-ethyl-1,5-dimethyl-4-sulfanyl-3-sulfanylidenepyridin-1-ium-2-ylidene)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.05168 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05896 151.1
[M+Na]+ 263.04090 165.5
[M+NH4]+ 258.08550 160.3
[M+K]+ 279.01484 155.4
[M-H]- 239.04440 154.4
[M+Na-2H]- 261.02635 155.1
[M]+ 240.05113 155.4
[M]- 240.05223 155.4
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.