CID 96161

Methyl 4-chloro-3,5-dinitrobenzoate

Structural Information

Molecular Formula

C₈H₅ClN₂O₆

SMILES

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

InChI

InChI=1S/C8H5ClN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3

InChIKey

YJUFTUQWRBJBJN-UHFFFAOYSA-N

Compound name

methyl 4-chloro-3,5-dinitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 117
Patents: 259.9836 Da
Monoisotopic Mass: 2.8
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]+	260.99088	153.9
[M+Na]+	282.97282	160.8
[M+NH4]+	278.01742	163.0
[M+K]+	298.94676	170.5
[M-H]-	258.97632	150.0
[M+Na-2H]-	280.95827	155.9
[M]+	259.98305	156.0
[M]-	259.98415	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe