CID 165951223

3-bromo-5-ethynylphenyl sulfurofluoridate

Structural Information

Molecular Formula
C8H4BrFO3S
SMILES
C#CC1=CC(=CC(=C1)Br)OS(=O)(=O)F
InChI
InChI=1S/C8H4BrFO3S/c1-2-6-3-7(9)5-8(4-6)13-14(10,11)12/h1,3-5H
InChIKey
ZUVDZEIFFAOKRJ-UHFFFAOYSA-N
Compound name
1-bromo-3-ethynyl-5-fluorosulfonyloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.90485 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.91213 142.9
[M+Na]+ 300.89407 158.8
[M-H]- 276.89757 146.8
[M+NH4]+ 295.93867 161.4
[M+K]+ 316.86801 146.9
[M+H-H2O]+ 260.90211 137.0
[M+HCOO]- 322.90305 156.2
[M+CH3COO]- 336.91870 197.4
[M+Na-2H]- 298.87952 147.8
[M]+ 277.90430 157.2
[M]- 277.90540 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.