CID 69879630

1-bromo-3-fluoromethanesulfonylbenzene

Structural Information

Molecular Formula
C7H6BrFO2S
SMILES
C1=CC(=CC(=C1)Br)S(=O)(=O)CF
InChI
InChI=1S/C7H6BrFO2S/c8-6-2-1-3-7(4-6)12(10,11)5-9/h1-4H,5H2
InChIKey
BPRBWCYTGOJMSD-UHFFFAOYSA-N
Compound name
1-bromo-3-(fluoromethylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

251.92558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.93286 133.9
[M+Na]+ 274.91480 147.6
[M-H]- 250.91830 139.9
[M+NH4]+ 269.95940 155.6
[M+K]+ 290.88874 135.7
[M+H-H2O]+ 234.92284 134.2
[M+HCOO]- 296.92378 150.1
[M+CH3COO]- 310.93943 186.0
[M+Na-2H]- 272.90025 141.0
[M]+ 251.92503 154.1
[M]- 251.92613 154.1
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