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

4
Patents

273.04712 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.054396 156.9
[M+Na]+ 296.036338 164.9
[M-H]- 272.039844 160.1
[M+NH4]+ 291.080943 173.2
[M+K]+ 312.010278 161.5
[M+H-H2O]+ 256.044380 150.2
[M+HCOO]- 318.045321 170.1
[M+CH3COO]- 332.060971 189.5
[M+Na-2H]- 294.021786 156.9
[M]+ 273.04657142 156.3
[M]- 273.04766858 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