CID 86102

Tebuconazole

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃O

SMILES

CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O

InChI

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

InChIKey

PXMNMQRDXWABCY-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 640
References: 67375
Patents: 307.14514 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]+	308.152416	175.7
[M+Na]+	330.134358	183.2
[M-H]-	306.137864	176.9
[M+NH4]+	325.178963	188.5
[M+K]+	346.108298	177.5
[M+H-H2O]+	290.142400	167.1
[M+HCOO]-	352.143341	186.7
[M+CH3COO]-	366.158991	200.5
[M+Na-2H]-	328.119806	179.8
[M]+	307.14459142	178.3
[M]-	307.14568858	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe