CID 2119874

151104-21-1

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄S

SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)

InChIKey

SVUWNNIOERGNJG-UHFFFAOYSA-N

Compound name

2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
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