CID 14921715

Benzene, 1-nitro-4-(tribromomethyl)-

Structural Information

Molecular Formula

C₇H₄Br₃NO₂

SMILES

C1=CC(=CC=C1C(Br)(Br)Br)[N+](=O)[O-]

InChI

InChI=1S/C7H4Br3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H

InChIKey

IXZRLXWDWGAGBH-UHFFFAOYSA-N

Compound name

1-nitro-4-(tribromomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 370.7792 Da
Monoisotopic Mass: 3.8
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]+	371.78648	157.9
[M+Na]+	393.76842	165.4
[M-H]-	369.77192	163.5
[M+NH4]+	388.81302	172.0
[M+K]+	409.74236	147.8
[M+H-H2O]+	353.77646	174.2
[M+HCOO]-	415.77740	168.2
[M+CH3COO]-	429.79305	217.1
[M+Na-2H]-	391.75387	163.7
[M]+	370.77865	198.7
[M]-	370.77975	198.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe