CID 51138

3-methyl-n-dodecylthiomethylpyridinium chloride

Structural Information

Molecular Formula
C19H34NS
SMILES
CCCCCCCCCCCCSC[N+]1=CC=CC(=C1)C
InChI
InChI=1S/C19H34NS/c1-3-4-5-6-7-8-9-10-11-12-16-21-18-20-15-13-14-19(2)17-20/h13-15,17H,3-12,16,18H2,1-2H3/q+1
InChIKey
VIZWHLMBMXCMLN-UHFFFAOYSA-N
Compound name
1-(dodecylsulfanylmethyl)-3-methylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.2412 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.24848 177.9
[M+Na]+ 331.23042 182.1
[M-H]- 307.23392 178.9
[M+NH4]+ 326.27502 192.2
[M+K]+ 347.20436 171.3
[M+H-H2O]+ 291.23846 172.3
[M+HCOO]- 353.23940 192.4
[M+CH3COO]- 367.25505 202.7
[M+Na-2H]- 329.21587 179.1
[M]+ 308.24065 182.9
[M]- 308.24175 182.9
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.