CID 3847495

59210-70-7

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₅S

SMILES

C1CC(OC1)CNS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)

InChIKey

IUKNUIPYYGWRKE-UHFFFAOYSA-N

Compound name

4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 319.0281 Da
Monoisotopic Mass: 1.4
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]+	320.03538	168.1
[M+Na]+	342.01732	175.1
[M-H]-	318.02082	174.5
[M+NH4]+	337.06192	183.1
[M+K]+	357.99126	171.8
[M+H-H2O]+	302.02536	163.4
[M+HCOO]-	364.02630	179.2
[M+CH3COO]-	378.04195	198.4
[M+Na-2H]-	340.00277	169.6
[M]+	319.02755	171.6
[M]-	319.02865	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe