CID 113012

Methyl 2,5-dichloro-4-nitrobenzoate

Structural Information

Molecular Formula

C₈H₅Cl₂NO₄

SMILES

COC(=O)C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl

InChI

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

InChIKey

GTTBQPFPHTXRSZ-UHFFFAOYSA-N

Compound name

methyl 2,5-dichloro-4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	145.5
[M+Na]+	271.94878	155.2
[M-H]-	247.95228	149.0
[M+NH4]+	266.99338	163.5
[M+K]+	287.92272	147.9
[M+H-H2O]+	231.95682	146.8
[M+HCOO]-	293.95776	161.5
[M+CH3COO]-	307.97341	184.8
[M+Na-2H]-	269.93423	150.5
[M]+	248.95901	149.6
[M]-	248.96011	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe