CID 86141019

Torasemide metabolite m2

Structural Information

Molecular Formula
C13H14N4O3S
SMILES
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)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)
InChIKey
DBBHHKUWIVRBAN-UHFFFAOYSA-N
Compound name
[4-(3-methylanilino)pyridin-3-yl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.07867 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08595 166.4
[M+Na]+ 329.06789 176.1
[M+NH4]+ 324.11249 171.9
[M+K]+ 345.04183 170.2
[M-H]- 305.07139 169.3
[M+Na-2H]- 327.05334 173.4
[M]+ 306.07812 168.7
[M]- 306.07922 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.