CID 12457882

Methyl 5-nitropicolinate

Structural Information

Molecular Formula

C₇H₆N₂O₄

SMILES

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

InChI

InChI=1S/C7H6N2O4/c1-13-7(10)6-3-2-5(4-8-6)9(11)12/h2-4H,1H3

InChIKey

WBJDJRHSHXTRAT-UHFFFAOYSA-N

Compound name

methyl 5-nitropyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 246
Patents: 182.03276 Da
Monoisotopic Mass: 0.9
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]+	183.04004	132.8
[M+Na]+	205.02198	140.7
[M-H]-	181.02548	135.7
[M+NH4]+	200.06658	150.5
[M+K]+	220.99592	136.4
[M+H-H2O]+	165.03002	130.9
[M+HCOO]-	227.03096	157.6
[M+CH3COO]-	241.04661	173.5
[M+Na-2H]-	203.00743	141.4
[M]+	182.03221	133.1
[M]-	182.03331	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe