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]+ 252.932856 133.0
[M+Na]+ 274.914798 147.4
[M-H]- 250.918304 139.3
[M+NH4]+ 269.959403 154.9
[M+K]+ 290.888738 135.5
[M+H-H2O]+ 234.922840 133.4
[M+HCOO]- 296.923781 149.1
[M+CH3COO]- 310.939431 187.1
[M+Na-2H]- 272.900246 139.5
[M]+ 251.92503142 153.5
[M]- 251.92612858 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