CID 2471

Bumetanide

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKey
MAEIEVLCKWDQJH-UHFFFAOYSA-N
Compound name
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2480
References

31362
Patents

364.10928 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 182.9
[M+Na]+ 387.09850 192.0
[M+NH4]+ 382.14310 187.5
[M+K]+ 403.07244 186.1
[M-H]- 363.10200 184.7
[M+Na-2H]- 385.08395 187.9
[M]+ 364.10873 184.8
[M]- 364.10983 184.8
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