CID 46720

In 257

Structural Information

Molecular Formula
C17H18N2
SMILES
C1=CC=[N+](C=C1)CCC[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H18N2/c1-4-10-18(11-5-1)12-6-13-19-14-9-16-7-2-3-8-17(16)15-19/h1-5,7-11,14-15H,6,12-13H2/q+2
InChIKey
IALOVIWRRZHWGV-UHFFFAOYSA-N
Compound name
2-(3-pyridin-1-ium-1-ylpropyl)isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.147 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15428 164.4
[M+Na]+ 273.13622 171.3
[M-H]- 249.13972 169.1
[M+NH4]+ 268.18082 178.5
[M+K]+ 289.11016 154.9
[M+H-H2O]+ 233.14426 159.7
[M+HCOO]- 295.14520 183.6
[M+CH3COO]- 309.16085 183.7
[M+Na-2H]- 271.12167 176.9
[M]+ 250.14645 162.1
[M]- 250.14755 162.1
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.