CID 50997929

1160573-71-6

Structural Information

Molecular Formula

C₇H₅BrINO₂

SMILES

CC1=CC(=CC(=C1I)[N+](=O)[O-])Br

InChI

InChI=1S/C7H5BrINO2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,1H3

InChIKey

PZGNEGICJCQNAW-UHFFFAOYSA-N

Compound name

5-bromo-2-iodo-1-methyl-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 340.85483 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]+	341.86211	153.4
[M+Na]+	363.84405	151.9
[M+NH4]+	358.88865	154.8
[M+K]+	379.81799	156.0
[M-H]-	339.84755	149.9
[M+Na-2H]-	361.82950	145.7
[M]+	340.85428	150.2
[M]-	340.85538	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe