CID 169501914

Torasemide metabolite m4

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)CO
InChI
InChI=1S/C16H20N4O4S/c1-11-4-3-5-13(8-11)19-14-6-7-17-9-15(14)25(23,24)20-16(22)18-12(2)10-21/h3-9,12,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
InChIKey
IOVVTJIEVXIAPP-UHFFFAOYSA-N
Compound name
1-(1-hydroxypropan-2-yl)-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

364.1205 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.127776 181.8
[M+Na]+ 387.109718 186.1
[M-H]- 363.113224 185.6
[M+NH4]+ 382.154323 191.2
[M+K]+ 403.083658 181.9
[M+H-H2O]+ 347.117760 172.8
[M+HCOO]- 409.118701 198.1
[M+CH3COO]- 423.134351 216.8
[M+Na-2H]- 385.095166 185.4
[M]+ 364.11995142 182.5
[M]- 364.12104858 182.5
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.