CID 4911

Probenecid

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

InChIKey

DBABZHXKTCFAPX-UHFFFAOYSA-N

Compound name

4-(dipropylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3820
References: 105192
Patents: 285.1035 Da
Monoisotopic Mass: 3.2
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]+	286.11078	164.7
[M+Na]+	308.09272	173.3
[M+NH4]+	303.13732	170.3
[M+K]+	324.06666	167.6
[M-H]-	284.09622	164.4
[M+Na-2H]-	306.07817	168.2
[M]+	285.10295	166.0
[M]-	285.10405	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe