CID 58581236

Polixetonium chloride

Structural Information

Molecular Formula
C12H30N2O
SMILES
CCC[N+](C)(C)CC[N+](C)(C)CCOC
InChI
InChI=1S/C12H30N2O/c1-7-8-13(2,3)9-10-14(4,5)11-12-15-6/h7-12H2,1-6H3/q+2
InChIKey
SFJOCFDJPHSDNV-UHFFFAOYSA-N
Compound name
2-[dimethyl(propyl)azaniumyl]ethyl-(2-methoxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

218.23581 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.24309 149.3
[M+Na]+ 241.22503 154.1
[M-H]- 217.22853 152.4
[M+NH4]+ 236.26963 168.9
[M+K]+ 257.19897 144.3
[M+H-H2O]+ 201.23307 149.8
[M+HCOO]- 263.23401 172.2
[M+CH3COO]- 277.24966 191.1
[M+Na-2H]- 239.21048 161.3
[M]+ 218.23526 152.0
[M]- 218.23636 152.0
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

patents stripe