CID 102538433

1-bromo-3-difluoromethanesulfonylbenzene

Structural Information

Molecular Formula
C7H5BrF2O2S
SMILES
C1=CC(=CC(=C1)Br)S(=O)(=O)C(F)F
InChI
InChI=1S/C7H5BrF2O2S/c8-5-2-1-3-6(4-5)13(11,12)7(9)10/h1-4,7H
InChIKey
HWTDHEQHXJJBDT-UHFFFAOYSA-N
Compound name
1-bromo-3-(difluoromethylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

269.91617 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.92345 137.6
[M+Na]+ 292.90539 150.8
[M-H]- 268.90889 142.2
[M+NH4]+ 287.94999 158.3
[M+K]+ 308.87933 139.0
[M+H-H2O]+ 252.91343 136.9
[M+HCOO]- 314.91437 151.7
[M+CH3COO]- 328.93002 189.3
[M+Na-2H]- 290.89084 142.9
[M]+ 269.91562 156.0
[M]- 269.91672 156.0
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