CID 3440

Furosemide

Structural Information

Molecular Formula
C12H11ClN2O5S
SMILES
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKey
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Compound name
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

14924
References

120107
Patents

330.00772 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01500 171.7
[M+Na]+ 352.99694 181.0
[M+NH4]+ 348.04154 177.0
[M+K]+ 368.97088 177.8
[M-H]- 329.00044 174.1
[M+Na-2H]- 350.98239 175.4
[M]+ 330.00717 174.1
[M]- 330.00827 174.1
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