CID 3621236

14150-94-8

Structural Information

Molecular Formula

C₆H₅N₃O₅

SMILES

CN1C=C(C=C(C1=O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H5N3O5/c1-7-3-4(8(11)12)2-5(6(7)10)9(13)14/h2-3H,1H3

InChIKey

QARVELJVEBLWGK-UHFFFAOYSA-N

Compound name

1-methyl-3,5-dinitropyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 440
Patents: 199.02292 Da
Monoisotopic Mass: 0.0
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]+	200.03020	139.1
[M+Na]+	222.01214	152.9
[M+NH4]+	217.05674	145.5
[M+K]+	237.98608	160.5
[M-H]-	198.01564	141.9
[M+Na-2H]-	219.99759	144.0
[M]+	199.02237	145.3
[M]-	199.02347	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe