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: 14953
References: 109736
Patents: 330.00772 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe