CID 7015780

1,3-dibromo-2-methyl-5-nitrobenzene

Structural Information

Molecular Formula

C₇H₅Br₂NO₂

SMILES

CC1=C(C=C(C=C1Br)[N+](=O)[O-])Br

InChI

InChI=1S/C7H5Br2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3

InChIKey

HGDQAFSQPJJIFA-UHFFFAOYSA-N

Compound name

1,3-dibromo-2-methyl-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 292.8687 Da
Monoisotopic Mass: 3.5
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]+	293.87598	154.2
[M+Na]+	315.85792	149.9
[M+NH4]+	310.90252	156.3
[M+K]+	331.83186	157.3
[M-H]-	291.86142	155.7
[M+Na-2H]-	313.84337	155.2
[M]+	292.86815	152.9
[M]-	292.86925	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe