CID 78870

2-bromo-4-nitroanisole

Structural Information

Molecular Formula

C₇H₆BrNO₃

SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])Br

InChI

InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3

InChIKey

JMUDXQVNBZCQRF-UHFFFAOYSA-N

Compound name

2-bromo-1-methoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 578
Patents: 230.95311 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]+	231.960386	139.1
[M+Na]+	253.942328	150.9
[M-H]-	229.945834	146.0
[M+NH4]+	248.986933	160.2
[M+K]+	269.916268	137.2
[M+H-H2O]+	213.950370	143.3
[M+HCOO]-	275.951311	162.9
[M+CH3COO]-	289.966961	181.6
[M+Na-2H]-	251.927776	148.4
[M]+	230.95256142	158.5
[M]-	230.95365858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe