CID 26596

Parbendazole

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₂

SMILES

CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

InChI

InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)

InChIKey

YRWLZFXJFBZBEY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 56
References: 4797
Patents: 247.13208 Da
Monoisotopic Mass: 3.4
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]+	248.13936	156.3
[M+Na]+	270.12130	164.9
[M-H]-	246.12480	157.4
[M+NH4]+	265.16590	173.3
[M+K]+	286.09524	161.0
[M+H-H2O]+	230.12934	148.7
[M+HCOO]-	292.13028	178.2
[M+CH3COO]-	306.14593	193.2
[M+Na-2H]-	268.10675	161.4
[M]+	247.13153	159.2
[M]-	247.13263	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe