CID 129958213

1211592-29-8

Structural Information

Molecular Formula

C₇H₅BrN₂O₄

SMILES

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

InChI

InChI=1S/C7H5BrN2O4/c1-14-7(11)5-2-4(10(12)13)3-9-6(5)8/h2-3H,1H3

InChIKey

UCNZBIHVYFGKAW-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-nitropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.94327 Da
Monoisotopic Mass: 1.6
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]+	260.95055	142.5
[M+Na]+	282.93249	154.0
[M-H]-	258.93599	148.1
[M+NH4]+	277.97709	161.0
[M+K]+	298.90643	140.6
[M+H-H2O]+	242.94053	145.8
[M+HCOO]-	304.94147	164.6
[M+CH3COO]-	318.95712	185.0
[M+Na-2H]-	280.91794	151.3
[M]+	259.94272	162.2
[M]-	259.94382	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe