CID 12014965

123846-66-2

Structural Information

Molecular Formula

C₇H₅N₃O₂

SMILES

C1=CC(=NC=C1[N+](=O)[O-])CC#N

InChI

InChI=1S/C7H5N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3H2

InChIKey

PHCKNSBYAFTJKZ-UHFFFAOYSA-N

Compound name

2-(5-nitropyridin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 163.03818 Da
Monoisotopic Mass: 0.3
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]+	164.04546	134.5
[M+Na]+	186.02740	143.9
[M-H]-	162.03090	136.3
[M+NH4]+	181.07200	150.9
[M+K]+	202.00134	138.4
[M+H-H2O]+	146.03544	125.4
[M+HCOO]-	208.03638	155.5
[M+CH3COO]-	222.05203	184.9
[M+Na-2H]-	184.01285	142.7
[M]+	163.03763	128.1
[M]-	163.03873	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe