CID 3048801

In 317

Structural Information

Molecular Formula
C21H30N2
SMILES
C[N+]1(CCCC1)CCC[N+]2(CC3=CC=CC4=C3C(=CC=C4)C2)C
InChI
InChI=1S/C21H30N2/c1-22(12-3-4-13-22)14-7-15-23(2)16-19-10-5-8-18-9-6-11-20(17-23)21(18)19/h5-6,8-11H,3-4,7,12-17H2,1-2H3/q+2
InChIKey
YWGBTMHEZWXXMR-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-dihydrobenzo[de]isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2409 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.248176 179.0
[M+Na]+ 333.230118 184.1
[M-H]- 309.233624 183.1
[M+NH4]+ 328.274723 198.0
[M+K]+ 349.204058 167.0
[M+H-H2O]+ 293.238160 173.7
[M+HCOO]- 355.239101 191.7
[M+CH3COO]- 369.254751 195.5
[M+Na-2H]- 331.215566 186.6
[M]+ 310.24035142 173.7
[M]- 310.24144858 173.7
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.