CID 512239

N,n'-bis[1-(nonoxymethyl)pyridin-1-ium-3-yl]methanediamine

Structural Information

Molecular Formula
C31H54N4O2
SMILES
CCCCCCCCCOC[N+]1=CC=CC(=C1)NCNC2=C[N+](=CC=C2)COCCCCCCCCC
InChI
InChI=1S/C31H54N4O2/c1-3-5-7-9-11-13-15-23-36-28-34-21-17-19-30(25-34)32-27-33-31-20-18-22-35(26-31)29-37-24-16-14-12-10-8-6-4-2/h17-22,25-26,32-33H,3-16,23-24,27-29H2,1-2H3/q+2
InChIKey
MKYDMPHOFMGQOD-UHFFFAOYSA-N
Compound name
N,N'-bis[1-(nonoxymethyl)pyridin-1-ium-3-yl]methanediamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.4247 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.43198 239.1
[M+Na]+ 537.41392 237.1
[M-H]- 513.41742 240.0
[M+NH4]+ 532.45852 241.1
[M+K]+ 553.38786 219.3
[M+H-H2O]+ 497.42196 230.7
[M+HCOO]- 559.42290 256.1
[M+CH3COO]- 573.43855 240.3
[M+Na-2H]- 535.39937 242.8
[M]+ 514.42415 244.2
[M]- 514.42525 244.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.