CID 131841459

Hydroxyalbendazole

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₃S

SMILES

COC(=O)NC1=NC2=C(N1)C=C(C=C2)SCCCO

InChI

InChI=1S/C12H15N3O3S/c1-18-12(17)15-11-13-9-4-3-8(7-10(9)14-11)19-6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17)

InChIKey

BPWSOQXIMDMJHB-UHFFFAOYSA-N

Compound name

methyl N-[6-(3-hydroxypropylsulfanyl)-1H-benzimidazol-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.0834 Da
Monoisotopic Mass: 1.7
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]+	282.090676	160.6
[M+Na]+	304.072618	169.3
[M-H]-	280.076124	160.5
[M+NH4]+	299.117223	176.1
[M+K]+	320.046558	164.6
[M+H-H2O]+	264.080660	153.9
[M+HCOO]-	326.081601	176.5
[M+CH3COO]-	340.097251	193.7
[M+Na-2H]-	302.058066	163.4
[M]+	281.08285142	165.2
[M]-	281.08394858	165.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.