CID 83969

Albendazole oxide

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₃S

SMILES

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

InChI

InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

InChIKey

VXTGHWHFYNYFFV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 327
References: 2108
Patents: 281.0834 Da
Monoisotopic Mass: 1.4
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]+	282.09068	161.3
[M+Na]+	304.07262	170.3
[M-H]-	280.07612	162.7
[M+NH4]+	299.11722	177.4
[M+K]+	320.04656	166.4
[M+H-H2O]+	264.08066	154.5
[M+HCOO]-	326.08160	177.7
[M+CH3COO]-	340.09725	196.3
[M+Na-2H]-	302.05807	163.3
[M]+	281.08285	166.4
[M]-	281.08395	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe