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

No literature data available for this compound.

Patent stripe

patents stripe