CID 541715

31309-38-3

Structural Information

Molecular Formula

C₆H₃N₃O₃

SMILES

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

InChI

InChI=1S/C6H3N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h1,3H,(H,8,10)

InChIKey

HLQZJYLEGMYYBY-UHFFFAOYSA-N

Compound name

5-nitro-2-oxo-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 165.01744 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]+	166.02472	131.5
[M+Na]+	188.00666	144.0
[M+NH4]+	183.05126	135.2
[M+K]+	203.98060	138.4
[M-H]-	164.01016	125.9
[M+Na-2H]-	185.99211	134.8
[M]+	165.01689	130.6
[M]-	165.01799	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe