CID 19959949

51679-57-3

Structural Information

Molecular Formula

C₇H₅BrF₂O₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)C(F)F)Br

InChI

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

InChIKey

LILXEWHLJBFHDS-UHFFFAOYSA-N

Compound name

1-bromo-4-(difluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 269.91617 Da
Monoisotopic Mass: 2.8
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]+	270.923446	137.6
[M+Na]+	292.905388	150.8
[M-H]-	268.908894	142.2
[M+NH4]+	287.949993	158.3
[M+K]+	308.879328	139.0
[M+H-H2O]+	252.913430	136.9
[M+HCOO]-	314.914371	151.7
[M+CH3COO]-	328.930021	189.3
[M+Na-2H]-	290.890836	142.9
[M]+	269.91562142	156.0
[M]-	269.91671858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe