CID 46712

In 306

Structural Information

Molecular Formula
C18H26N2
SMILES
C[N+]1(CCCC1)CCCC[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C18H26N2/c1-20(14-6-7-15-20)13-5-4-11-19-12-10-17-8-2-3-9-18(17)16-19/h2-3,8-10,12,16H,4-7,11,13-15H2,1H3/q+2
InChIKey
BUJWXLMBGSZSRY-UHFFFAOYSA-N
Compound name
2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.2096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.21688 170.0
[M+Na]+ 293.19882 175.4
[M-H]- 269.20232 174.2
[M+NH4]+ 288.24342 187.3
[M+K]+ 309.17276 159.5
[M+H-H2O]+ 253.20686 165.8
[M+HCOO]- 315.20780 186.9
[M+CH3COO]- 329.22345 186.5
[M+Na-2H]- 291.18427 178.2
[M]+ 270.20905 165.7
[M]- 270.21015 165.7
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.