CID 22756

2-(2-(diethylammonio)ethyl)-2-methylisoindolinium 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]+ 249.23253 158.7
[M+Na]+ 271.21447 164.9
[M-H]- 247.21797 163.0
[M+NH4]+ 266.25907 179.8
[M+K]+ 287.18841 151.1
[M+H-H2O]+ 231.22251 157.7
[M+HCOO]- 293.22345 178.6
[M+CH3COO]- 307.23910 189.3
[M+Na-2H]- 269.19992 169.6
[M]+ 248.22470 157.6
[M]- 248.22580 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.