CID 2778613

2-bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H3BrClF3O2S
SMILES
C1=CC(=C(C=C1C(F)(F)F)S(=O)(=O)Cl)Br
InChI
InChI=1S/C7H3BrClF3O2S/c8-5-2-1-4(7(10,11)12)3-6(5)15(9,13)14/h1-3H
InChIKey
CBIFOAHDKKGDAC-UHFFFAOYSA-N
Compound name
2-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

321.86777 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.87505 145.3
[M+Na]+ 344.85699 160.8
[M-H]- 320.86049 149.2
[M+NH4]+ 339.90159 165.3
[M+K]+ 360.83093 146.7
[M+H-H2O]+ 304.86503 145.0
[M+HCOO]- 366.86597 153.7
[M+CH3COO]- 380.88162 195.5
[M+Na-2H]- 342.84244 151.1
[M]+ 321.86722 164.6
[M]- 321.86832 164.6
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

patents stripe