CID 23656876

4'-hydroxy torsemide

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CC1=C(C=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C)O
InChI
InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)
InChIKey
BJCCDWZGWOVSPR-UHFFFAOYSA-N
Compound name
1-[4-(4-hydroxy-3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12778 182.3
[M+Na]+ 387.10972 190.6
[M+NH4]+ 382.15432 186.4
[M+K]+ 403.08366 185.8
[M-H]- 363.11322 184.1
[M+Na-2H]- 385.09517 187.6
[M]+ 364.11995 184.0
[M]- 364.12105 184.0
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

patents stripe