CID 58344442

Isofurosemide

Structural Information

Molecular Formula
C12H11ClN2O5S
SMILES
C1=COC(=C1)CNC2=C(C=C(C(=C2)Cl)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)11(21(14,18)19)4-8(9)12(16)17/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKey
UXOOVYKVEXGCSH-UHFFFAOYSA-N
Compound name
2-chloro-4-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 170.7
[M+Na]+ 352.99694 179.4
[M-H]- 329.00044 177.5
[M+NH4]+ 348.04154 184.9
[M+K]+ 368.97088 175.4
[M+H-H2O]+ 313.00498 165.4
[M+HCOO]- 375.00592 184.8
[M+CH3COO]- 389.02157 203.8
[M+Na-2H]- 350.98239 172.8
[M]+ 330.00717 175.5
[M]- 330.00827 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

No literature data available for this compound.

Patent stripe

patents stripe