CID 213500

1-[2-oxo-2-(2-pyridyl)ethyl]pyridinium iodide

Structural Information

Molecular Formula
C12H11N2O
SMILES
C1=CC=[N+](C=C1)CC(=O)C2=CC=CC=N2
InChI
InChI=1S/C12H11N2O/c15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14/h1-9H,10H2/q+1
InChIKey
XGEFZQBIQCLWNB-UHFFFAOYSA-N
Compound name
2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

199.08714 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09442 144.3
[M+Na]+ 222.07636 151.6
[M-H]- 198.07986 148.4
[M+NH4]+ 217.12096 159.9
[M+K]+ 238.05030 142.7
[M+H-H2O]+ 182.08440 138.2
[M+HCOO]- 244.08534 165.7
[M+CH3COO]- 258.10099 176.8
[M+Na-2H]- 220.06181 154.6
[M]+ 199.08659 142.5
[M]- 199.08769 142.5
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