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)pyridin-3-yl]sulfonylurea
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]+ 365.12778 181.8
[M+Na]+ 387.10972 186.1
[M-H]- 363.11322 185.6
[M+NH4]+ 382.15432 191.2
[M+K]+ 403.08366 181.9
[M+H-H2O]+ 347.11776 172.8
[M+HCOO]- 409.11870 198.1
[M+CH3COO]- 423.13435 216.8
[M+Na-2H]- 385.09517 185.4
[M]+ 364.11995 182.5
[M]- 364.12105 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.