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]+ 251.154276 164.4
[M+Na]+ 273.136218 171.3
[M-H]- 249.139724 169.1
[M+NH4]+ 268.180823 178.5
[M+K]+ 289.110158 154.9
[M+H-H2O]+ 233.144260 159.7
[M+HCOO]- 295.145201 183.6
[M+CH3COO]- 309.160851 183.7
[M+Na-2H]- 271.121666 176.9
[M]+ 250.14645142 162.1
[M]- 250.14754858 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.