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]+ 249.23253 157.8
[M+Na]+ 271.21447 163.0
[M-H]- 247.21797 161.8
[M+NH4]+ 266.25907 177.0
[M+K]+ 287.18841 149.3
[M+H-H2O]+ 231.22251 156.3
[M+HCOO]- 293.22345 175.5
[M+CH3COO]- 307.23910 189.6
[M+Na-2H]- 269.19992 169.9
[M]+ 248.22470 154.6
[M]- 248.22580 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.