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
9
Annotation Hits

14966
References

121733
Patents

330.00772 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.014996 170.7
[M+Na]+ 352.996938 179.4
[M-H]- 329.000444 177.5
[M+NH4]+ 348.041543 184.9
[M+K]+ 368.970878 175.4
[M+H-H2O]+ 313.004980 165.4
[M+HCOO]- 375.005921 184.8
[M+CH3COO]- 389.021571 203.8
[M+Na-2H]- 350.982386 172.8
[M]+ 330.00717142 175.5
[M]- 330.00826858 175.5
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