CID 53738042

1-bromo-2-fluoro-3-methanesulfonylbenzene

Structural Information

Molecular Formula
C7H6BrFO2S
SMILES
CS(=O)(=O)C1=C(C(=CC=C1)Br)F
InChI
InChI=1S/C7H6BrFO2S/c1-12(10,11)6-4-2-3-5(8)7(6)9/h2-4H,1H3
InChIKey
KUFSPHSKMPOPCE-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-3-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

251.92558 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.93286 133.0
[M+Na]+ 274.91480 147.4
[M-H]- 250.91830 139.3
[M+NH4]+ 269.95940 154.9
[M+K]+ 290.88874 135.5
[M+H-H2O]+ 234.92284 133.4
[M+HCOO]- 296.92378 149.1
[M+CH3COO]- 310.93943 187.1
[M+Na-2H]- 272.90025 139.5
[M]+ 251.92503 153.5
[M]- 251.92613 153.5
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