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

7
Annotation Hits: 310
References: 6417
Patents: 313.08627 Da
Monoisotopic Mass: 2.9
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]+	314.093546	168.4
[M+Na]+	336.075488	177.6
[M-H]-	312.078994	171.9
[M+NH4]+	331.120093	182.0
[M+K]+	352.049428	172.5
[M+H-H2O]+	296.083530	158.9
[M+HCOO]-	358.084471	188.9
[M+CH3COO]-	372.100121	204.4
[M+Na-2H]-	334.060936	172.0
[M]+	313.08572142	169.3
[M]-	313.08681858	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe