CID 123676

Vibunazole

Structural Information

Molecular Formula

C₁₅H₂₀ClN₃O₂

SMILES

CC(C)(C)C(CN1C=NC=N1)(COC2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3

InChIKey

OCQPZTCGZAFWSG-UHFFFAOYSA-N

Compound name

1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 37
References: 151
Patents: 309.1244 Da
Monoisotopic Mass: 3.2
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]+	310.13168	173.9
[M+Na]+	332.11362	181.7
[M-H]-	308.11712	175.3
[M+NH4]+	327.15822	186.5
[M+K]+	348.08756	176.9
[M+H-H2O]+	292.12166	165.4
[M+HCOO]-	354.12260	185.5
[M+CH3COO]-	368.13825	199.6
[M+Na-2H]-	330.09907	178.7
[M]+	309.12385	177.5
[M]-	309.12495	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe