CID 2765073

251097-16-2

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₄S

SMILES

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

InChI

InChI=1S/C11H12BrNO4S/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

ORZCOQODYMJAIP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 14
Patents: 332.96704 Da
Monoisotopic Mass: 1.9
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]+	333.97432	158.9
[M+Na]+	355.95626	170.1
[M-H]-	331.95976	166.0
[M+NH4]+	351.00086	176.8
[M+K]+	371.93020	158.6
[M+H-H2O]+	315.96430	159.4
[M+HCOO]-	377.96524	171.5
[M+CH3COO]-	391.98089	196.4
[M+Na-2H]-	353.94171	161.4
[M]+	332.96649	178.0
[M]-	332.96759	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe