CID 46730

In 243

Structural Information

Molecular Formula
C16H28N2
SMILES
C[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C
InChI
InChI=1S/C16H28N2/c1-17(2,3)11-7-12-18(4)13-10-15-8-5-6-9-16(15)14-18/h5-6,8-9H,7,10-14H2,1-4H3/q+2
InChIKey
SVJOFABEMBDECU-UHFFFAOYSA-N
Compound name
trimethyl-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.22525 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.232526 157.8
[M+Na]+ 271.214468 163.0
[M-H]- 247.217974 161.8
[M+NH4]+ 266.259073 177.0
[M+K]+ 287.188408 149.3
[M+H-H2O]+ 231.222510 156.3
[M+HCOO]- 293.223451 175.5
[M+CH3COO]- 307.239101 189.6
[M+Na-2H]- 269.199916 169.9
[M]+ 248.22470142 154.6
[M]- 248.22579858 154.6
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.