CID 1070198

59210-73-0

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄S

SMILES

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

InChI

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

InChIKey

VKDGPXAVGXQODU-UHFFFAOYSA-N

Compound name

4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 289.01755 Da
Monoisotopic Mass: 1.7
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]+	290.02483	160.8
[M+Na]+	312.00677	169.4
[M-H]-	288.01027	165.5
[M+NH4]+	307.05137	177.5
[M+K]+	327.98071	164.9
[M+H-H2O]+	272.01481	155.8
[M+HCOO]-	334.01575	170.5
[M+CH3COO]-	348.03140	190.6
[M+Na-2H]-	309.99222	160.9
[M]+	289.01700	163.2
[M]-	289.01810	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe