CID 35802

Flubendazole

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
InChIKey
CPEUVMUXAHMANV-UHFFFAOYSA-N
Compound name
methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

310
References

6563
Patents

313.08627 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 168.4
[M+Na]+ 336.07549 177.6
[M-H]- 312.07899 171.9
[M+NH4]+ 331.12009 182.0
[M+K]+ 352.04943 172.5
[M+H-H2O]+ 296.08353 158.9
[M+HCOO]- 358.08447 188.9
[M+CH3COO]- 372.10012 204.4
[M+Na-2H]- 334.06094 172.0
[M]+ 313.08572 169.3
[M]- 313.08682 169.3
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