CID 203360

1,3-bis(pyridinyl)-propane

Structural Information

Molecular Formula
C13H16N2
SMILES
C1=CC=[N+](C=C1)CCC[N+]2=CC=CC=C2
InChI
InChI=1S/C13H16N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2/q+2
InChIKey
KMPKEANIOVTMHB-UHFFFAOYSA-N
Compound name
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

200.13135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.13863 149.5
[M+Na]+ 223.12057 156.1
[M-H]- 199.12407 153.4
[M+NH4]+ 218.16517 164.7
[M+K]+ 239.09451 141.5
[M+H-H2O]+ 183.12861 145.9
[M+HCOO]- 245.12955 170.5
[M+CH3COO]- 259.14520 173.1
[M+Na-2H]- 221.10602 162.1
[M]+ 200.13080 146.8
[M]- 200.13190 146.8
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

patents stripe