CID 137402646

4-(bromomethyl)phenyl fluoranesulfonate

Structural Information

Molecular Formula

C₇H₆BrFO₃S

SMILES

C1=CC(=CC=C1CBr)OS(=O)(=O)F

InChI

InChI=1S/C7H6BrFO3S/c8-5-6-1-3-7(4-2-6)12-13(9,10)11/h1-4H,5H2

InChIKey

RWNPPVKVXRVDLA-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-fluorosulfonyloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 267.9205 Da
Monoisotopic Mass: 2.6
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]+	268.92778	137.0
[M+Na]+	290.90972	150.4
[M-H]-	266.91322	142.8
[M+NH4]+	285.95432	157.9
[M+K]+	306.88366	139.0
[M+H-H2O]+	250.91776	136.9
[M+HCOO]-	312.91870	153.4
[M+CH3COO]-	326.93435	187.9
[M+Na-2H]-	288.89517	144.2
[M]+	267.91995	158.5
[M]-	267.92105	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe