CID 139023958

2088829-02-9

Structural Information

Molecular Formula
C8H6BrFO4S
SMILES
COC(=O)C1=CC(=CC(=C1)Br)S(=O)(=O)F
InChI
InChI=1S/C8H6BrFO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3
InChIKey
WBEBJFWXYBINMH-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-fluorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.9154 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.92268 142.2
[M+Na]+ 318.90462 155.6
[M-H]- 294.90812 148.2
[M+NH4]+ 313.94922 162.0
[M+K]+ 334.87856 144.4
[M+H-H2O]+ 278.91266 141.9
[M+HCOO]- 340.91360 157.6
[M+CH3COO]- 354.92925 193.1
[M+Na-2H]- 316.89007 147.5
[M]+ 295.91485 164.3
[M]- 295.91595 164.3
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

No patent data available for this compound.