CID 139597326

Hydroxy fenbuconazole

Structural Information

Molecular Formula

C₁₉H₁₇ClN₄O

SMILES

C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)Cl)O)(CN3C=NC=N3)C#N

InChI

InChI=1S/C19H17ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14,18,25H,10,12H2

InChIKey

UMZLHZWPAMMSRJ-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-4-hydroxy-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 352.1091 Da
Monoisotopic Mass: 2.1
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]+	353.116376	185.7
[M+Na]+	375.098318	194.1
[M-H]-	351.101824	187.0
[M+NH4]+	370.142923	193.8
[M+K]+	391.072258	185.4
[M+H-H2O]+	335.106360	168.0
[M+HCOO]-	397.107301	194.3
[M+CH3COO]-	411.122951	192.4
[M+Na-2H]-	373.083766	187.5
[M]+	352.10855142	180.8
[M]-	352.10964858	180.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.