CID 43084222

((3-chlorophenyl)sulfonyl)proline

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄S

SMILES

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

InChI

InChI=1S/C11H12ClNO4S/c12-8-3-1-4-9(7-8)18(16,17)13-6-2-5-10(13)11(14)15/h1,3-4,7,10H,2,5-6H2,(H,14,15)

InChIKey

CXDCZBNJZWAXSZ-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 289.01755 Da
Monoisotopic Mass: 1.8
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]+	290.024826	160.8
[M+Na]+	312.006768	169.4
[M-H]-	288.010274	165.5
[M+NH4]+	307.051373	177.5
[M+K]+	327.980708	164.9
[M+H-H2O]+	272.014810	155.8
[M+HCOO]-	334.015751	170.5
[M+CH3COO]-	348.031401	190.6
[M+Na-2H]-	309.992216	160.9
[M]+	289.01700142	163.2
[M]-	289.01809858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe