CID 59645472

Methyl 2-amino-6-chloro-3-nitrobenzoate

Structural Information

Molecular Formula

C₈H₇ClN₂O₄

SMILES

COC(=O)C1=C(C=CC(=C1N)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H7ClN2O4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,10H2,1H3

InChIKey

VKAANPGYTOPKLN-UHFFFAOYSA-N

Compound name

methyl 2-amino-6-chloro-3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 230.00943 Da
Monoisotopic Mass: 2.1
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]+	231.01671	142.6
[M+Na]+	252.99865	155.5
[M+NH4]+	248.04325	149.8
[M+K]+	268.97259	153.3
[M-H]-	229.00215	145.2
[M+Na-2H]-	250.98410	147.7
[M]+	230.00888	145.2
[M]-	230.00998	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe