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)pyridin-4-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 182.7
[M+Na]+ 401.08902 189.7
[M+NH4]+ 396.13362 185.7
[M+K]+ 417.06296 186.1
[M-H]- 377.09252 183.4
[M+Na-2H]- 399.07447 187.5
[M]+ 378.09925 183.7
[M]- 378.10035 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.