CID 68727143

Methyl 3-bromo-5-fluoro-4-nitrobenzoate

Structural Information

Molecular Formula

C₈H₅BrFNO₄

SMILES

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

InChI

InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3

InChIKey

VTKKLEVLDPUKPD-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-fluoro-4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 276.9386 Da
Monoisotopic Mass: 2.4
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]+	277.94588	149.9
[M+Na]+	299.92782	152.8
[M+NH4]+	294.97242	153.0
[M+K]+	315.90176	156.2
[M-H]-	275.93132	149.3
[M+Na-2H]-	297.91327	151.4
[M]+	276.93805	148.7
[M]-	276.93915	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe