CID 75360954

Methyl 4-bromo-5-chloro-2-fluorobenzoate

Structural Information

Molecular Formula

C₈H₅BrClFO₂

SMILES

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

InChI

InChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,1H3

InChIKey

QOAMJQQYVZEHHS-UHFFFAOYSA-N

Compound name

methyl 4-bromo-5-chloro-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 265.91455 Da
Monoisotopic Mass: 3.2
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]+	266.92183	144.4
[M+Na]+	288.90377	148.7
[M+NH4]+	283.94837	148.9
[M+K]+	304.87771	148.3
[M-H]-	264.90727	143.6
[M+Na-2H]-	286.88922	147.4
[M]+	265.91400	143.8
[M]-	265.91510	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe