CID 4030

Mebendazole

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃

SMILES

COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

InChIKey

OPXLLQIJSORQAM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2585
References: 15435
Patents: 295.0957 Da
Monoisotopic Mass: 2.8
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]+	296.10298	166.2
[M+Na]+	318.08492	179.0
[M+NH4]+	313.12952	172.5
[M+K]+	334.05886	175.1
[M-H]-	294.08842	168.5
[M+Na-2H]-	316.07037	173.3
[M]+	295.09515	168.4
[M]-	295.09625	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe