CID 26598073

3-fluoro-4-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C8H7FO4S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
QJHFDGZWRWQZCR-UHFFFAOYSA-N
Compound name
3-fluoro-4-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

218.00491 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01219 144.4
[M+Na]+ 240.99413 154.5
[M+NH4]+ 236.03873 150.3
[M+K]+ 256.96807 149.2
[M-H]- 216.99763 142.3
[M+Na-2H]- 238.97958 147.9
[M]+ 218.00436 145.4
[M]- 218.00546 145.4
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