CID 24844625

2-[5,6-dihexyl-1-methyl-3,4-bis(sulfanyl)pyridin-1-ium-2-yl]ethenone

Structural Information

Molecular Formula
C20H32NOS2
SMILES
CCCCCCC1=C([N+](=C(C(=C1S)S)C=C=O)C)CCCCCC
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/h14,24H,4-13H2,1-3H3/p+1
InChIKey
WHKOMPMNHQLUTQ-UHFFFAOYSA-O
Compound name
2-[5,6-dihexyl-1-methyl-3,4-bis(sulfanyl)pyridin-1-ium-2-yl]ethenone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.19254 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.19982 182.3
[M+Na]+ 389.18176 189.5
[M-H]- 365.18526 184.1
[M+NH4]+ 384.22636 195.2
[M+K]+ 405.15570 176.3
[M+H-H2O]+ 349.18980 177.4
[M+HCOO]- 411.19074 191.2
[M+CH3COO]- 425.20639 213.5
[M+Na-2H]- 387.16721 179.2
[M]+ 366.19199 189.3
[M]- 366.19309 189.3
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.