CID 113009

Methyl 3,4-dichloro-5-nitrobenzoate

Structural Information

Molecular Formula

C₈H₅Cl₂NO₄

SMILES

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

InChI

InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3

InChIKey

XHIKDBWLWFGQEC-UHFFFAOYSA-N

Compound name

methyl 3,4-dichloro-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 248.95956 Da
Monoisotopic Mass: 2.9
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]+	249.96684	144.0
[M+Na]+	271.94878	158.8
[M+NH4]+	266.99338	152.0
[M+K]+	287.92272	155.2
[M-H]-	247.95228	146.4
[M+Na-2H]-	269.93423	149.9
[M]+	248.95901	147.2
[M]-	248.96011	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe