CID 135959454

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

Structural Information

Molecular Formula
C16H24NOS2
SMILES
CCCCC1=C(C(=S)/C(=C\C=O)/[N+](=C1CCCC)C)S
InChI
InChI=1S/C16H23NOS2/c1-4-6-8-12-13(9-7-5-2)17(3)14(10-11-18)16(20)15(12)19/h10-11H,4-9H2,1-3H3/p+1/b14-10+
InChIKey
SXADSOAQCVUZLB-GXDHUFHOSA-O
Compound name
(2E)-2-(5,6-dibutyl-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

310.12994 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13722 165.6
[M+Na]+ 333.11916 173.8
[M-H]- 309.12266 167.8
[M+NH4]+ 328.16376 180.6
[M+K]+ 349.09310 161.2
[M+H-H2O]+ 293.12720 161.6
[M+HCOO]- 355.12814 174.5
[M+CH3COO]- 369.14379 201.2
[M+Na-2H]- 331.10461 163.4
[M]+ 310.12939 169.2
[M]- 310.13049 169.2
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.