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]+ 266.988876 147.6
[M+Na]+ 288.970818 158.1
[M-H]- 264.974324 151.1
[M+NH4]+ 284.015423 165.9
[M+K]+ 304.944758 154.2
[M+H-H2O]+ 248.978860 142.5
[M+HCOO]- 310.979801 160.3
[M+CH3COO]- 324.995451 190.0
[M+Na-2H]- 286.956266 150.4
[M]+ 265.98105142 153.8
[M]- 265.98214858 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.