CID 35803

Cyclobendazole

Structural Information

Molecular Formula
C13H13N3O3
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3
InChI
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
InChIKey
OXLKOMYHDYVIDM-UHFFFAOYSA-N
Compound name
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

2870
Patents

259.0957 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10298 159.0
[M+Na]+ 282.08492 169.3
[M-H]- 258.08842 164.1
[M+NH4]+ 277.12952 170.3
[M+K]+ 298.05886 163.7
[M+H-H2O]+ 242.09296 151.7
[M+HCOO]- 304.09390 180.6
[M+CH3COO]- 318.10955 196.8
[M+Na-2H]- 280.07037 163.1
[M]+ 259.09515 163.1
[M]- 259.09625 163.1
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