CID 66877626

1192347-88-8

Structural Information

Molecular Formula

C₈H₈BrFO₂S

SMILES

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

InChI

InChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3

InChIKey

QBVVLSGKJVQKTJ-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 265.94125 Da
Monoisotopic Mass: 1.8
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]+	266.94853	137.6
[M+Na]+	288.93047	151.5
[M-H]-	264.93397	143.6
[M+NH4]+	283.97507	159.0
[M+K]+	304.90441	139.5
[M+H-H2O]+	248.93851	137.7
[M+HCOO]-	310.93945	153.4
[M+CH3COO]-	324.95510	189.9
[M+Na-2H]-	286.91592	143.6
[M]+	265.94070	158.4
[M]-	265.94180	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe