CID 40854

Oxfendazole

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₃S

SMILES

COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3

InChI

InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

InChIKey

BEZZFPOZAYTVHN-UHFFFAOYSA-N

Compound name

methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 429
References: 8400
Patents: 315.06775 Da
Monoisotopic Mass: 2.3
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]+	316.07503	168.7
[M+Na]+	338.05697	177.9
[M-H]-	314.06047	173.5
[M+NH4]+	333.10157	183.0
[M+K]+	354.03091	172.8
[M+H-H2O]+	298.06501	161.0
[M+HCOO]-	360.06595	185.8
[M+CH3COO]-	374.08160	179.9
[M+Na-2H]-	336.04242	172.0
[M]+	315.06720	172.5
[M]-	315.06830	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe