CID 135959458

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

Structural Information

Molecular Formula
C20H32NOS2
SMILES
CCCCCCC1=C(C(=S)/C(=C\C=O)/[N+](=C1CCCCCC)C)S
InChI
InChI=1S/C20H31NOS2/c1-4-6-8-10-12-16-17(13-11-9-7-5-2)21(3)18(14-15-22)20(24)19(16)23/h14-15H,4-13H2,1-3H3/p+1/b18-14+
InChIKey
PPYGCJGUFLAOMC-NBVRZTHBSA-O
Compound name
(2E)-2-(5,6-dihexyl-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

366.19254 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.19982 188.2
[M+Na]+ 389.18176 200.7
[M+NH4]+ 384.22636 195.8
[M+K]+ 405.15570 188.7
[M-H]- 365.18526 191.1
[M+Na-2H]- 387.16721 190.2
[M]+ 366.19199 192.0
[M]- 366.19309 192.0
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.