CID 60162629

Schembl12474478

Structural Information

Molecular Formula

C₆H₃BrF₆S

SMILES

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

InChI

InChI=1S/C6H3BrF6S/c7-5-2-1-4(3-6(5)8)14(9,10,11,12)13/h1-3H

InChIKey

BCXYSYUAWULLMT-UHFFFAOYSA-N

Compound name

(4-bromo-3-fluorophenyl)-pentafluoro-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 299.9043 Da
Monoisotopic Mass: 6.0
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]+	300.91158	135.4
[M+Na]+	322.89352	150.9
[M-H]-	298.89702	135.9
[M+NH4]+	317.93812	155.6
[M+K]+	338.86746	137.6
[M+H-H2O]+	282.90156	132.5
[M+HCOO]-	344.90250	146.6
[M+CH3COO]-	358.91815	196.1
[M+Na-2H]-	320.87897	137.6
[M]+	299.90375	148.3
[M]-	299.90485	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe