CID 6559079

217326-48-2

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₄S

SMILES

C1C[C@H](N(C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)O

InChI

InChI=1S/C11H11Cl2NO4S/c12-7-4-8(13)6-9(5-7)19(17,18)14-3-1-2-10(14)11(15)16/h4-6,10H,1-3H2,(H,15,16)/t10-/m0/s1

InChIKey

SRQOBFXQILTASR-JTQLQIEISA-N

Compound name

(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 322.97858 Da
Monoisotopic Mass: 2.4
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]+	323.985856	165.9
[M+Na]+	345.967798	175.4
[M-H]-	321.971304	170.5
[M+NH4]+	341.012403	181.9
[M+K]+	361.941738	169.9
[M+H-H2O]+	305.975840	161.8
[M+HCOO]-	367.976781	170.6
[M+CH3COO]-	381.992431	196.3
[M+Na-2H]-	343.953246	164.8
[M]+	322.97803142	169.6
[M]-	322.97912858	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe