CID 3444

Bromuconazole

Structural Information

Molecular Formula

C₁₃H₁₂BrCl₂N₃O

SMILES

C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br

InChI

InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

InChIKey

HJJVPARKXDDIQD-UHFFFAOYSA-N

Compound name

1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 20
References: 40982
Patents: 374.95407 Da
Monoisotopic Mass: 3.6
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]+	375.961346	170.9
[M+Na]+	397.943288	184.9
[M-H]-	373.946794	179.6
[M+NH4]+	392.987893	188.4
[M+K]+	413.917228	172.7
[M+H-H2O]+	357.951330	169.5
[M+HCOO]-	419.952271	179.6
[M+CH3COO]-	433.967921	184.2
[M+Na-2H]-	395.928736	173.6
[M]+	374.95352142	192.0
[M]-	374.95461858	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe