CID 67267481

16098-21-8

Structural Information

Molecular Formula

C₆H₅BrN₂O₃

SMILES

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

InChI

InChI=1S/C6H5BrN2O3/c1-8-3-4(9(11)12)2-5(7)6(8)10/h2-3H,1H3

InChIKey

TVMGAVXSPUAAJH-UHFFFAOYSA-N

Compound name

3-bromo-1-methyl-5-nitropyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 231.94835 Da
Monoisotopic Mass: 0.8
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]+	232.955626	134.9
[M+Na]+	254.937568	148.2
[M-H]-	230.941074	141.1
[M+NH4]+	249.982173	155.0
[M+K]+	270.911508	134.1
[M+H-H2O]+	214.945610	138.8
[M+HCOO]-	276.946551	158.1
[M+CH3COO]-	290.962201	181.4
[M+Na-2H]-	252.923016	144.7
[M]+	231.94780142	154.1
[M]-	231.94889858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe