CID 53395648

1286734-82-4

Structural Information

Molecular Formula

C₇H₅BrFNO₂

SMILES

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

InChI

InChI=1S/C7H5BrFNO2/c1-4-6(9)3-2-5(8)7(4)10(11)12/h2-3H,1H3

InChIKey

PZZUMDDGTJMPQD-UHFFFAOYSA-N

Compound name

1-bromo-4-fluoro-3-methyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 232.94878 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]+	233.95606	139.1
[M+Na]+	255.93800	152.0
[M-H]-	231.94150	145.0
[M+NH4]+	250.98260	160.4
[M+K]+	271.91194	137.4
[M+H-H2O]+	215.94604	142.8
[M+HCOO]-	277.94698	161.8
[M+CH3COO]-	291.96263	183.3
[M+Na-2H]-	253.92345	147.1
[M]+	232.94823	156.5
[M]-	232.94933	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe