CID 117689232

1637774-20-9

Structural Information

Molecular Formula

C₈H₇BrFNO₂

SMILES

COC(=O)C1=C(C=CC(=C1F)Br)N

InChI

InChI=1S/C8H7BrFNO2/c1-13-8(12)6-5(11)3-2-4(9)7(6)10/h2-3H,11H2,1H3

InChIKey

PAMIUSPSZUDRMT-UHFFFAOYSA-N

Compound name

methyl 6-amino-3-bromo-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 246.96442 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]+	247.97170	142.6
[M+Na]+	269.95364	155.0
[M-H]-	245.95714	147.8
[M+NH4]+	264.99824	163.3
[M+K]+	285.92758	144.0
[M+H-H2O]+	229.96168	141.3
[M+HCOO]-	291.96262	163.6
[M+CH3COO]-	305.97827	191.9
[M+Na-2H]-	267.93909	147.3
[M]+	246.96387	160.1
[M]-	246.96497	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe