CID 122620788

Schembl18149676

Structural Information

Molecular Formula

C₈H₄BrF₃O₂

SMILES

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

InChI

InChI=1S/C8H4BrF3O2/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2H,1H3

InChIKey

CHQARQAIGBCZHG-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2,3,5-trifluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 267.9347 Da
Monoisotopic Mass: 2.8
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]+	268.94198	155.8
[M+Na]+	290.92392	157.8
[M+NH4]+	285.96852	158.3
[M+K]+	306.89786	157.7
[M-H]-	266.92742	152.2
[M+Na-2H]-	288.90937	156.2
[M]+	267.93415	153.8
[M]-	267.93525	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe