CID 4477

Niclosamide

Structural Information

Molecular Formula

C₁₃H₈Cl₂N₂O₄

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O

InChI

InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

InChIKey

RJMUSRYZPJIFPJ-UHFFFAOYSA-N

Compound name

5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1200
References: 22497
Patents: 325.9861 Da
Monoisotopic Mass: 4.0
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]+	326.99338	167.3
[M+Na]+	348.97532	175.2
[M-H]-	324.97882	172.3
[M+NH4]+	344.01992	180.8
[M+K]+	364.94926	165.8
[M+H-H2O]+	308.98336	166.6
[M+HCOO]-	370.98430	182.4
[M+CH3COO]-	384.99995	198.8
[M+Na-2H]-	346.96077	171.4
[M]+	325.98555	169.0
[M]-	325.98665	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe