CID 4622

Oxibendazole

Structural Information

Molecular Formula
C12H15N3O3
SMILES
CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
InChI
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey
RAOCRURYZCVHMG-UHFFFAOYSA-N
Compound name
methyl N-(6-propoxy-1H-benzimidazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

124
References

6676
Patents

249.11134 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.118616 154.3
[M+Na]+ 272.100558 163.1
[M-H]- 248.104064 155.5
[M+NH4]+ 267.145163 171.1
[M+K]+ 288.074498 160.1
[M+H-H2O]+ 232.108600 146.6
[M+HCOO]- 294.109541 176.7
[M+CH3COO]- 308.125191 192.4
[M+Na-2H]- 270.086006 160.0
[M]+ 249.11079142 158.2
[M]- 249.11188858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe