CID 9570267

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

Structural Information

Molecular Formula
C26H48N4O2
SMILES
CC[N+](CCCO/N=C/C1=CC=C(C=C1)/C=N/OCCC[N+](CC)(CC)CC)(CC)CC
InChI
InChI=1S/C26H48N4O2/c1-7-29(8-2,9-3)19-13-21-31-27-23-25-15-17-26(18-16-25)24-28-32-22-14-20-30(10-4,11-5)12-6/h15-18,23-24H,7-14,19-22H2,1-6H3/q+2/b27-23+,28-24+
InChIKey
BQSSMYUAVAKSJF-LMCGJEQXSA-N
Compound name
triethyl-[3-[(E)-[4-[(E)-3-(triethylazaniumyl)propoxyiminomethyl]phenyl]methylideneamino]oxypropyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.37772 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.38500 214.3
[M+Na]+ 471.36694 214.6
[M-H]- 447.37044 221.0
[M+NH4]+ 466.41154 259.4
[M+K]+ 487.34088 201.5
[M+H-H2O]+ 431.37498 209.6
[M+HCOO]- 493.37592 281.0
[M+CH3COO]- 507.39157 241.5
[M+Na-2H]- 469.35239 223.1
[M]+ 448.37717 221.6
[M]- 448.37827 221.6
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.