CID 46714

In 239

Structural Information

Molecular Formula
C17H24N2
SMILES
C[N+]1(CCCC1)CCC[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H24N2/c1-19(12-4-5-13-19)14-6-10-18-11-9-16-7-2-3-8-17(16)15-18/h2-3,7-9,11,15H,4-6,10,12-14H2,1H3/q+2
InChIKey
AKJQYPPLUWUJAQ-UHFFFAOYSA-N
Compound name
2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.19394 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.20122 165.3
[M+Na]+ 279.18316 171.1
[M-H]- 255.18666 169.7
[M+NH4]+ 274.22776 183.3
[M+K]+ 295.15710 155.5
[M+H-H2O]+ 239.19120 161.4
[M+HCOO]- 301.19214 182.6
[M+CH3COO]- 315.20779 183.5
[M+Na-2H]- 277.16861 174.1
[M]+ 256.19339 160.8
[M]- 256.19449 160.8
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.