CID 53174

Albendazole sulfone

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄S

SMILES

CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC

InChI

InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

InChIKey

CLSJYOLYMZNKJB-UHFFFAOYSA-N

Compound name

methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 64
References: 17
Patents: 297.07834 Da
Monoisotopic Mass: 1.6
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]+	298.085616	165.7
[M+Na]+	320.067558	175.3
[M-H]-	296.071064	167.3
[M+NH4]+	315.112163	181.1
[M+K]+	336.041498	171.4
[M+H-H2O]+	280.075600	159.3
[M+HCOO]-	342.076541	181.9
[M+CH3COO]-	356.092191	197.2
[M+Na-2H]-	318.053006	169.9
[M]+	297.07779142	171.5
[M]-	297.07888858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe