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

8
Annotation Hits: 636
References: 61205
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]+	308.15242	175.7
[M+Na]+	330.13436	183.2
[M-H]-	306.13786	176.9
[M+NH4]+	325.17896	188.5
[M+K]+	346.10830	177.5
[M+H-H2O]+	290.14240	167.1
[M+HCOO]-	352.14334	186.7
[M+CH3COO]-	366.15899	200.5
[M+Na-2H]-	328.11981	179.8
[M]+	307.14459	178.3
[M]-	307.14569	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe