CID 129011482

Methyl 4-bromo-2-(difluoromethyl)benzoate

Structural Information

Molecular Formula

C₉H₇BrF₂O₂

SMILES

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

InChI

InChI=1S/C9H7BrF2O2/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4,8H,1H3

InChIKey

ASVXPCJGAHTRJE-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-(difluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 263.95975 Da
Monoisotopic Mass: 3.1
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]+	264.96703	150.9
[M+Na]+	286.94897	152.7
[M+NH4]+	281.99357	154.0
[M+K]+	302.92291	153.2
[M-H]-	262.95247	148.3
[M+Na-2H]-	284.93442	152.3
[M]+	263.95920	149.0
[M]-	263.96030	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe