CID 122236025

3-fluoro-4-(fluorosulfonyl)benzoic acid

Structural Information

Molecular Formula
C7H4F2O4S
SMILES
C1=CC(=C(C=C1C(=O)O)F)S(=O)(=O)F
InChI
InChI=1S/C7H4F2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
PSZRVDQRZALPHS-UHFFFAOYSA-N
Compound name
3-fluoro-4-fluorosulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.97984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.98712 136.6
[M+Na]+ 244.96906 146.7
[M-H]- 220.97256 137.3
[M+NH4]+ 240.01366 154.7
[M+K]+ 260.94300 143.6
[M+H-H2O]+ 204.97710 130.0
[M+HCOO]- 266.97804 151.7
[M+CH3COO]- 280.99369 181.1
[M+Na-2H]- 242.95451 139.5
[M]+ 221.97929 137.1
[M]- 221.98039 137.1
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.