CID 57435562

Methyl 4-(bromomethyl)-2,3-difluorobenzoate

Structural Information

Molecular Formula

C₉H₇BrF₂O₂

SMILES

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

InChI

InChI=1S/C9H7BrF2O2/c1-14-9(13)6-3-2-5(4-10)7(11)8(6)12/h2-3H,4H2,1H3

InChIKey

DKTXXBLWUUYFNL-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)-2,3-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 263.95975 Da
Monoisotopic Mass: 2.5
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	152.1
[M+Na]+	286.94897	154.5
[M+NH4]+	281.99357	155.3
[M+K]+	302.92291	154.4
[M-H]-	262.95247	149.8
[M+Na-2H]-	284.93442	153.5
[M]+	263.95920	150.4
[M]-	263.96030	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe