CID 71504

Toloconium methylsulfate

Structural Information

Molecular Formula
C22H40N
SMILES
CCCCCCCCCCCC(C1=CC=C(C=C1)C)[N+](C)(C)C
InChI
InChI=1S/C22H40N/c1-6-7-8-9-10-11-12-13-14-15-22(23(3,4)5)21-18-16-20(2)17-19-21/h16-19,22H,6-15H2,1-5H3/q+1
InChIKey
YTPPIAQYUNXREO-UHFFFAOYSA-N
Compound name
trimethyl-[1-(4-methylphenyl)dodecyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

109
Patents

318.31607 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.32335 186.3
[M+Na]+ 341.30529 188.8
[M-H]- 317.30879 189.7
[M+NH4]+ 336.34989 201.5
[M+K]+ 357.27923 179.7
[M+H-H2O]+ 301.31333 181.5
[M+HCOO]- 363.31427 206.0
[M+CH3COO]- 377.32992 214.0
[M+Na-2H]- 339.29074 189.3
[M]+ 318.31552 189.7
[M]- 318.31662 189.7
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.