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 156.9
[M+Na]+ 296.03634 164.9
[M-H]- 272.03984 160.1
[M+NH4]+ 291.08094 173.2
[M+K]+ 312.01028 161.5
[M+H-H2O]+ 256.04438 150.2
[M+HCOO]- 318.04532 170.1
[M+CH3COO]- 332.06097 189.5
[M+Na-2H]- 294.02179 156.9
[M]+ 273.04657 156.3
[M]- 273.04767 156.3
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