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

2
Annotation Hits: 2
References: 109
Patents: 318.31607 Da
Monoisotopic Mass: 7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.323346	186.3
[M+Na]+	341.305288	188.8
[M-H]-	317.308794	189.7
[M+NH4]+	336.349893	201.5
[M+K]+	357.279228	179.7
[M+H-H2O]+	301.313330	181.5
[M+HCOO]-	363.314271	206.0
[M+CH3COO]-	377.329921	214.0
[M+Na-2H]-	339.290736	189.3
[M]+	318.31552142	189.7
[M]-	318.31661858	189.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe