CID 9570264

(p-phenylenebis(methylidynenitrilooxytrimethylene))bis(trimethylammonium) diiodide

Structural Information

Molecular Formula
C20H36N4O2
SMILES
C[N+](CCCO/N=C/C1=CC=C(C=C1)/C=N/OCCC[N+](C)(C)C)(C)C
InChI
InChI=1S/C20H36N4O2/c1-23(2,3)13-7-15-25-21-17-19-9-11-20(12-10-19)18-22-26-16-8-14-24(4,5)6/h9-12,17-18H,7-8,13-16H2,1-6H3/q+2/b21-17+,22-18+
InChIKey
XTUXZKNIEZIQBZ-KSTNYAOJSA-N
Compound name
trimethyl-[3-[(E)-[4-[(E)-3-(trimethylazaniumyl)propoxyiminomethyl]phenyl]methylideneamino]oxypropyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.2838 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.29108 186.8
[M+Na]+ 387.27302 189.6
[M-H]- 363.27652 194.7
[M+NH4]+ 382.31762 200.8
[M+K]+ 403.24696 178.0
[M+H-H2O]+ 347.28106 183.3
[M+HCOO]- 409.28200 213.8
[M+CH3COO]- 423.29765 223.9
[M+Na-2H]- 385.25847 198.6
[M]+ 364.28325 192.0
[M]- 364.28435 192.0
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.