CID 596477

Methyl 2-amino-6-nitrobenzoate

Structural Information

Molecular Formula

C₈H₈N₂O₄

SMILES

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

InChI

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

InChIKey

NFPMHGVGDWXWRJ-UHFFFAOYSA-N

Compound name

methyl 2-amino-6-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 196.0484 Da
Monoisotopic Mass: 1.5
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	137.5
[M+Na]+	219.03762	149.2
[M+NH4]+	214.08222	144.5
[M+K]+	235.01156	147.7
[M-H]-	195.04112	140.0
[M+Na-2H]-	217.02307	142.7
[M]+	196.04785	139.5
[M]-	196.04895	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe