CID 51341867

Methyl 2-(5-nitropyridin-2-yl)acetate

Structural Information

Molecular Formula

C₈H₈N₂O₄

SMILES

COC(=O)CC1=NC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O4/c1-14-8(11)4-6-2-3-7(5-9-6)10(12)13/h2-3,5H,4H2,1H3

InChIKey

HWAYALCUMDVEIK-UHFFFAOYSA-N

Compound name

methyl 2-(5-nitropyridin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 196.0484 Da
Monoisotopic Mass: 0.4
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]+	197.05568	137.4
[M+Na]+	219.03762	150.1
[M+NH4]+	214.08222	144.2
[M+K]+	235.01156	148.0
[M-H]-	195.04112	139.0
[M+Na-2H]-	217.02307	143.2
[M]+	196.04785	139.3
[M]-	196.04895	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe