CID 177546082

2-hydroxydifenoconazole

Structural Information

Molecular Formula

C₁₉H₁₇Cl₂N₃O₄

SMILES

CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC(=C(C=C4)Cl)O)Cl

InChI

InChI=1S/C19H17Cl2N3O4/c1-12-8-26-19(28-12,9-24-11-22-10-23-24)15-4-2-13(6-17(15)21)27-14-3-5-16(20)18(25)7-14/h2-7,10-12,25H,8-9H2,1H3

InChIKey

HAARDVIJTGQNKV-UHFFFAOYSA-N

Compound name

2-chloro-5-[3-chloro-4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 421.0596 Da
Monoisotopic Mass: 3.7
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]+	422.066876	193.1
[M+Na]+	444.048818	203.3
[M-H]-	420.052324	202.2
[M+NH4]+	439.093423	202.4
[M+K]+	460.022758	199.2
[M+H-H2O]+	404.056860	183.6
[M+HCOO]-	466.057801	200.4
[M+CH3COO]-	480.073451	202.8
[M+Na-2H]-	442.034266	191.9
[M]+	421.05905142	199.4
[M]-	421.06014858	199.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.