CID 98462913

4-bromo-2-(trifluoromethyl)benzene-1-sulfonyl fluoride

Structural Information

Molecular Formula
C7H3BrF4O2S
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)S(=O)(=O)F
InChI
InChI=1S/C7H3BrF4O2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H
InChIKey
CNHUESBPMWPAET-UHFFFAOYSA-N
Compound name
4-bromo-2-(trifluoromethyl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.89734 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.90462 145.4
[M+Na]+ 328.88656 160.0
[M-H]- 304.89006 147.8
[M+NH4]+ 323.93116 164.9
[M+K]+ 344.86050 147.3
[M+H-H2O]+ 288.89460 143.2
[M+HCOO]- 350.89554 156.9
[M+CH3COO]- 364.91119 194.7
[M+Na-2H]- 326.87201 150.6
[M]+ 305.89679 161.6
[M]- 305.89789 161.6
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.