CID 11119175

Bromodifluoromethanesulfonylbenzene

Structural Information

Molecular Formula

C₇H₅BrF₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C(F)(F)Br

InChI

InChI=1S/C7H5BrF2O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H

InChIKey

VYNTWHUALGNGNU-UHFFFAOYSA-N

Compound name

[bromo(difluoro)methyl]sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 269.91617 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]+	270.92345	139.5
[M+Na]+	292.90539	152.6
[M-H]-	268.90889	144.0
[M+NH4]+	287.94999	160.2
[M+K]+	308.87933	140.8
[M+H-H2O]+	252.91343	139.1
[M+HCOO]-	314.91437	153.3
[M+CH3COO]-	328.93002	187.9
[M+Na-2H]-	290.89084	147.2
[M]+	269.91562	157.7
[M]-	269.91672	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe