CID 4080766

4-chloro-3-((dipropylamino)sulfonyl)benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₄S

SMILES

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

InChI

InChI=1S/C13H18ClNO4S/c1-3-7-15(8-4-2)20(18,19)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)

InChIKey

ACDUZLVOHMATPU-UHFFFAOYSA-N

Compound name

4-chloro-3-(dipropylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 319.0645 Da
Monoisotopic Mass: 3.0
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]+	320.071776	167.9
[M+Na]+	342.053718	175.2
[M-H]-	318.057224	171.8
[M+NH4]+	337.098323	183.5
[M+K]+	358.027658	171.2
[M+H-H2O]+	302.061760	162.6
[M+HCOO]-	364.062701	180.2
[M+CH3COO]-	378.078351	205.8
[M+Na-2H]-	340.039166	168.6
[M]+	319.06395142	175.3
[M]-	319.06504858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe