CID 53419607

Methyl 3-(bromomethyl)-4-fluorobenzoate

Structural Information

Molecular Formula

C₉H₈BrFO₂

SMILES

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

InChI

InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3

InChIKey

LJNYXXWIWSCHKW-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 245.96918 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]+	246.97646	144.8
[M+Na]+	268.95840	147.8
[M+NH4]+	264.00300	148.9
[M+K]+	284.93234	147.8
[M-H]-	244.96190	143.9
[M+Na-2H]-	266.94385	147.5
[M]+	245.96863	143.7
[M]-	245.96973	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe