CID 43436794

Ethyl 3-(chlorosulfonyl)-5-fluorobenzoate

Structural Information

Molecular Formula
C9H8ClFO4S
SMILES
CCOC(=O)C1=CC(=CC(=C1)S(=O)(=O)Cl)F
InChI
InChI=1S/C9H8ClFO4S/c1-2-15-9(12)6-3-7(11)5-8(4-6)16(10,13)14/h3-5H,2H2,1H3
InChIKey
PKTKONTXTSSQDH-UHFFFAOYSA-N
Compound name
ethyl 3-chlorosulfonyl-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.9816 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.98888 147.6
[M+Na]+ 288.97082 158.1
[M-H]- 264.97432 151.1
[M+NH4]+ 284.01542 165.9
[M+K]+ 304.94476 154.2
[M+H-H2O]+ 248.97886 142.5
[M+HCOO]- 310.97980 160.3
[M+CH3COO]- 324.99545 190.0
[M+Na-2H]- 286.95627 150.4
[M]+ 265.98105 153.8
[M]- 265.98215 153.8
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.