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 144.1
[M+Na]+ 263.04090 154.5
[M-H]- 239.04440 147.4
[M+NH4]+ 258.08550 161.9
[M+K]+ 279.01484 143.2
[M+H-H2O]+ 223.04894 141.2
[M+HCOO]- 285.04988 154.6
[M+CH3COO]- 299.06553 186.5
[M+Na-2H]- 261.02635 144.1
[M]+ 240.05113 146.0
[M]- 240.05223 146.0
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.