CID 79224

4-bromo-3-nitrotoluene

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

CC1=CC(=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

InChIKey

UPBUTKQMDPHQAQ-UHFFFAOYSA-N

Compound name

1-bromo-4-methyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 467
Patents: 214.95819 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]+	215.96547	136.3
[M+Na]+	237.94741	148.3
[M-H]-	213.95091	143.2
[M+NH4]+	232.99201	158.1
[M+K]+	253.92135	134.2
[M+H-H2O]+	197.95545	140.8
[M+HCOO]-	259.95639	160.0
[M+CH3COO]-	273.97204	179.7
[M+Na-2H]-	235.93286	145.5
[M]+	214.95764	154.4
[M]-	214.95874	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe