CID 57302

2,2'-hexamethylenebis(2-(2-chloroethyl)isoxazolidinium) diiodide

Structural Information

Molecular Formula
C16H32Cl2N2O2
SMILES
C1C[N+](OC1)(CCCCCC[N+]2(CCCO2)CCCl)CCCl
InChI
InChI=1S/C16H32Cl2N2O2/c17-7-13-19(11-5-15-21-19)9-3-1-2-4-10-20(14-8-18)12-6-16-22-20/h1-16H2/q+2
InChIKey
SCSGSUCJIAGWHC-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)-2-[6-[2-(2-chloroethyl)-1,2-oxazolidin-2-ium-2-yl]hexyl]-1,2-oxazolidin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.18408 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19136 181.5
[M+Na]+ 377.17330 184.1
[M-H]- 353.17680 183.3
[M+NH4]+ 372.21790 196.1
[M+K]+ 393.14724 170.8
[M+H-H2O]+ 337.18134 179.5
[M+HCOO]- 399.18228 185.6
[M+CH3COO]- 413.19793 194.9
[M+Na-2H]- 375.15875 186.1
[M]+ 354.18353 181.0
[M]- 354.18463 181.0
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.