CID 4849

Piretanide

Structural Information

Molecular Formula
C17H18N2O5S
SMILES
C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3
InChI
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
InChIKey
UJEWTUDSLQGTOA-UHFFFAOYSA-N
Compound name
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

270
References

10429
Patents

362.09363 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.100906 181.6
[M+Na]+ 385.082848 187.6
[M-H]- 361.086354 188.5
[M+NH4]+ 380.127453 193.2
[M+K]+ 401.056788 183.4
[M+H-H2O]+ 345.090890 173.9
[M+HCOO]- 407.091831 195.8
[M+CH3COO]- 421.107481 209.1
[M+Na-2H]- 383.068296 181.2
[M]+ 362.09308142 181.6
[M]- 362.09417858 181.6
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