CID 155884395

Prothioconazole tp1

Structural Information

Molecular Formula

C₁₅H₁₉Cl₂N₃OS

SMILES

CSC1N=CNN1CC(CC2=CC=CC=C2Cl)(C3(CC3)Cl)O

InChI

InChI=1S/C15H19Cl2N3OS/c1-22-13-18-10-19-20(13)9-15(21,14(17)6-7-14)8-11-4-2-3-5-12(11)16/h2-5,10,13,21H,6-9H2,1H3,(H,18,19)

InChIKey

BQDGNJSCJRFYQN-UHFFFAOYSA-N

Compound name

2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(3-methylsulfanyl-1,3-dihydro-1,2,4-triazol-2-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 359.0626 Da
Monoisotopic Mass: 3.1
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]+	360.069876	172.6
[M+Na]+	382.051818	181.6
[M-H]-	358.055324	175.3
[M+NH4]+	377.096423	180.9
[M+K]+	398.025758	174.3
[M+H-H2O]+	342.059860	166.1
[M+HCOO]-	404.060801	174.1
[M+CH3COO]-	418.076451	180.9
[M+Na-2H]-	380.037266	172.9
[M]+	359.06205142	176.8
[M]-	359.06314858	176.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.