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
2
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 183.7
[M+Na]+ 401.08902 187.6
[M-H]- 377.09252 187.5
[M+NH4]+ 396.13362 192.2
[M+K]+ 417.06296 184.2
[M+H-H2O]+ 361.09706 174.8
[M+HCOO]- 423.09800 199.3
[M+CH3COO]- 437.11365 219.3
[M+Na-2H]- 399.07447 186.6
[M]+ 378.09925 184.5
[M]- 378.10035 184.5
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.