CID 59594183

1030832-29-1

Structural Information

Molecular Formula

C₇H₆BrFO₂S

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)F)Br

InChI

InChI=1S/C7H6BrFO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3

InChIKey

MFTYFZJCYYEADZ-UHFFFAOYSA-N

Compound name

4-bromo-3-methylbenzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 251.92558 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]+	252.932856	133.0
[M+Na]+	274.914798	147.4
[M-H]-	250.918304	139.3
[M+NH4]+	269.959403	154.9
[M+K]+	290.888738	135.5
[M+H-H2O]+	234.922840	133.4
[M+HCOO]-	296.923781	149.1
[M+CH3COO]-	310.939431	187.1
[M+Na-2H]-	272.900246	139.5
[M]+	251.92503142	153.5
[M]-	251.92612858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe