CID 46734

64047-69-4

Structural Information

Molecular Formula
C18H28N2
SMILES
CC[N+](CC)(CC)CCC[N+]1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C18H28N2/c1-4-20(5-2,6-3)15-9-13-19-14-12-17-10-7-8-11-18(17)16-19/h7-8,10-12,14,16H,4-6,9,13,15H2,1-3H3/q+2
InChIKey
UMEBHWOQWNMZNC-UHFFFAOYSA-N
Compound name
triethyl(3-isoquinolin-2-ium-2-ylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.22525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.23253 169.0
[M+Na]+ 295.21447 174.4
[M-H]- 271.21797 173.0
[M+NH4]+ 290.25907 185.0
[M+K]+ 311.18841 159.7
[M+H-H2O]+ 255.22251 166.3
[M+HCOO]- 317.22345 188.9
[M+CH3COO]- 331.23910 195.4
[M+Na-2H]- 293.19992 180.7
[M]+ 272.22470 169.4
[M]- 272.22580 169.4
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.