CID 14475218

Torsemide carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₅S

SMILES

CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)

InChIKey

PGPRBNDLCZQUST-UHFFFAOYSA-N

Compound name

3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 378.0998 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]+	379.107076	183.7
[M+Na]+	401.089018	187.6
[M-H]-	377.092524	187.5
[M+NH4]+	396.133623	192.2
[M+K]+	417.062958	184.2
[M+H-H2O]+	361.097060	174.8
[M+HCOO]-	423.098001	199.3
[M+CH3COO]-	437.113651	219.3
[M+Na-2H]-	399.074466	186.6
[M]+	378.09925142	184.5
[M]-	378.10034858	184.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.