Metabolite Torasemide M2

Name

Torasemide M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 306.34
Monoisotopic: 306.078661501

Chemical Formula

C₁₃H₁₄N₄O₃S

InChI Key

DBBHHKUWIVRBAN-UHFFFAOYSA-N

InChI

InChI=1S/C13H14N4O3S/c1-9-3-2-4-10(7-9)16-11-5-6-15-8-12(11)21(19,20)17-13(14)18/h2-8H,1H3,(H,15,16)(H3,14,17,18)

IUPAC Name

({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)urea

SMILES

CC1=CC(NC2=C(C=NC=C2)S(=O)(=O)NC(N)=O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-8bdfdbbd62d97b3b3e9d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-9050000000-0141bef44d128cd51793
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0290000000-986fc291b8ffce7e47b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-5190000000-b2655081bf0c185d7417
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-1900000000-9aa70af22bdd2dfc2e11
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-0900000000-1d3479fb04f342c16695

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.4963	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.8543	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.01106	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties