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

621
References

56283
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 174.3
[M+Na]+ 330.13436 186.5
[M+NH4]+ 325.17896 180.6
[M+K]+ 346.10830 182.1
[M-H]- 306.13786 174.7
[M+Na-2H]- 328.11981 180.9
[M]+ 307.14459 176.5
[M]- 307.14569 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe