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]+ 311.24818 179.0
[M+Na]+ 333.23012 184.1
[M-H]- 309.23362 183.1
[M+NH4]+ 328.27472 198.0
[M+K]+ 349.20406 167.0
[M+H-H2O]+ 293.23816 173.7
[M+HCOO]- 355.23910 191.7
[M+CH3COO]- 369.25475 195.5
[M+Na-2H]- 331.21557 186.6
[M]+ 310.24035 173.7
[M]- 310.24145 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.