CID 22760

2-methyl-2-(3-(4-methyl-4-morpholino)propyl)hexahydroisoindolinium diiodide

Structural Information

Molecular Formula
C17H32N2O
SMILES
C[N+]1(CCOCC1)CCC[N+]2(CC3CCCCC3=C2)C
InChI
InChI=1S/C17H32N2O/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19/h14,17H,3-13,15H2,1-2H3/q+2
InChIKey
YOGPXLQYVDNZRP-UHFFFAOYSA-N
Compound name
4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.25146 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.25874 169.0
[M+Na]+ 303.24068 171.7
[M-H]- 279.24418 172.6
[M+NH4]+ 298.28528 186.5
[M+K]+ 319.21462 158.5
[M+H-H2O]+ 263.24872 165.3
[M+HCOO]- 325.24966 179.7
[M+CH3COO]- 339.26531 186.5
[M+Na-2H]- 301.22613 175.8
[M]+ 280.25091 160.5
[M]- 280.25201 160.5
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.