CID 177546108

4-hydroxy-dechloro-metconazole

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂

SMILES

CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)O)C

InChI

InChI=1S/C17H23N3O2/c1-16(2)8-7-14(9-13-3-5-15(21)6-4-13)17(16,22)10-20-12-18-11-19-20/h3-6,11-12,14,21-22H,7-10H2,1-2H3

InChIKey

WSFFLPYEIYHPEY-UHFFFAOYSA-N

Compound name

4-[[2-hydroxy-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 301.17902 Da
Monoisotopic Mass: 2.7
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]+	302.186296	169.2
[M+Na]+	324.168238	177.3
[M-H]-	300.171744	173.4
[M+NH4]+	319.212843	186.5
[M+K]+	340.142178	172.6
[M+H-H2O]+	284.176280	161.0
[M+HCOO]-	346.177221	186.5
[M+CH3COO]-	360.192871	179.8
[M+Na-2H]-	322.153686	170.2
[M]+	301.17847142	168.4
[M]-	301.17956858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.