CID 22756

Isoindolinium, 2-(2-(diethylmethylammonio)ethyl)-2-methyl-, diiodide

Structural Information

Molecular Formula
C16H28N2
SMILES
CC[N+](C)(CC)CC[N+]1(CC2=CC=CC=C2C1)C
InChI
InChI=1S/C16H28N2/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18/h7-10H,5-6,11-14H2,1-4H3/q+2
InChIKey
CDWXMMYPVRFXKR-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.22525 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.232526 158.7
[M+Na]+ 271.214468 164.9
[M-H]- 247.217974 163.0
[M+NH4]+ 266.259073 179.8
[M+K]+ 287.188408 151.1
[M+H-H2O]+ 231.222510 157.7
[M+HCOO]- 293.223451 178.6
[M+CH3COO]- 307.239101 189.3
[M+Na-2H]- 269.199916 169.6
[M]+ 248.22470142 157.6
[M]- 248.22579858 157.6
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.