CID 43436741

Methyl 3-(chlorosulfonyl)-5-fluorobenzoate

Structural Information

Molecular Formula
C8H6ClFO4S
SMILES
COC(=O)C1=CC(=CC(=C1)S(=O)(=O)Cl)F
InChI
InChI=1S/C8H6ClFO4S/c1-14-8(11)5-2-6(10)4-7(3-5)15(9,12)13/h2-4H,1H3
InChIKey
FNSURKZSHUELGB-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

251.96594 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.973216 143.0
[M+Na]+ 274.955158 154.0
[M-H]- 250.958664 146.7
[M+NH4]+ 269.999763 161.9
[M+K]+ 290.929098 150.3
[M+H-H2O]+ 234.963200 138.1
[M+HCOO]- 296.964141 156.0
[M+CH3COO]- 310.979791 187.1
[M+Na-2H]- 272.940606 146.3
[M]+ 251.96539142 148.8
[M]- 251.96648858 148.8
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

patents stripe