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
2
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 182.5
[M+Na]+ 387.10972 187.6
[M-H]- 363.11322 186.6
[M+NH4]+ 382.15432 192.2
[M+K]+ 403.08366 183.5
[M+H-H2O]+ 347.11776 173.7
[M+HCOO]- 409.11870 198.7
[M+CH3COO]- 423.13435 218.1
[M+Na-2H]- 385.09517 185.3
[M]+ 364.11995 183.5
[M]- 364.12105 183.5
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

patents stripe