CID 4523155

4-fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C11H12FNO4S
SMILES
C1CCN(C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)F
InChI
InChI=1S/C11H12FNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
OXKJLWGJCRQKTM-UHFFFAOYSA-N
Compound name
4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

273.04712 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05440 159.6
[M+Na]+ 296.03634 167.9
[M+NH4]+ 291.08094 165.0
[M+K]+ 312.01028 164.4
[M-H]- 272.03984 158.1
[M+Na-2H]- 294.02179 162.6
[M]+ 273.04657 160.3
[M]- 273.04767 160.3
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