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

66561
Patents

307.14514 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.