CID 480917

Dodecyldimethyl(pentylthiomethyl)amine, chloride

Structural Information

Molecular Formula
C20H44NS
SMILES
CCCCCCCCCCCC[N+](C)(C)CSCCCCC
InChI
InChI=1S/C20H44NS/c1-5-7-9-10-11-12-13-14-15-16-18-21(3,4)20-22-19-17-8-6-2/h5-20H2,1-4H3/q+1
InChIKey
CPMQZJDNTYPCHF-UHFFFAOYSA-N
Compound name
dodecyl-dimethyl-(pentylsulfanylmethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.31946 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.32674 186.7
[M+Na]+ 353.30868 188.0
[M-H]- 329.31218 186.3
[M+NH4]+ 348.35328 202.0
[M+K]+ 369.28262 178.7
[M+H-H2O]+ 313.31672 182.1
[M+HCOO]- 375.31766 201.0
[M+CH3COO]- 389.33331 214.8
[M+Na-2H]- 351.29413 187.1
[M]+ 330.31891 193.9
[M]- 330.32001 193.9
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.