CID 18350461

Methyl 4-bromo-2-nitrobenzoate

Structural Information

Molecular Formula

C₈H₆BrNO₄

SMILES

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

InChI

InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3

InChIKey

YTWDMAAPIWOIFZ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 255
Patents: 258.94803 Da
Monoisotopic Mass: 2.4
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]+	259.95531	145.7
[M+Na]+	281.93725	149.1
[M+NH4]+	276.98185	149.6
[M+K]+	297.91119	152.5
[M-H]-	257.94075	146.5
[M+Na-2H]-	279.92270	148.2
[M]+	258.94748	145.1
[M]-	258.94858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe