CID 213500

26482-00-8

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: 58
Patents: 199.08714 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.09442	140.9
[M+Na]+	222.07636	158.2
[M+NH4]+	217.12096	150.5
[M+K]+	238.05030	151.2
[M-H]-	198.07986	146.2
[M+Na-2H]-	220.06181	152.6
[M]+	199.08659	145.3
[M]-	199.08769	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe