CID 615038

251096-96-5

Structural Information

Molecular Formula

C₁₁H₁₂FNO₄S

SMILES

C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)F)C(=O)O

InChI

InChI=1S/C11H12FNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)

InChIKey

ISYUAFVYETYRPO-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 42
Patents: 273.04712 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe