CID 89056283

Methyl 3-fluorobenzene-1-sulfonate

Structural Information

Molecular Formula
C7H7FO3S
SMILES
COS(=O)(=O)C1=CC=CC(=C1)F
InChI
InChI=1S/C7H7FO3S/c1-11-12(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey
KLINELVCVRRAJI-UHFFFAOYSA-N
Compound name
methyl 3-fluorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

190.01 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.017276 132.8
[M+Na]+ 212.999218 142.9
[M-H]- 189.002724 136.1
[M+NH4]+ 208.043823 153.2
[M+K]+ 228.973158 140.7
[M+H-H2O]+ 173.007260 126.8
[M+HCOO]- 235.008201 151.2
[M+CH3COO]- 249.023851 177.7
[M+Na-2H]- 210.984666 138.2
[M]+ 190.00945142 135.8
[M]- 190.01054858 135.8
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